CAS No.200575-16-2,5-Chlorosulfonyl-2-ethoxybenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	200575-16-2
Name:	5-Chlorosulfonyl-2-ethoxybenzoic acid
Article Data:	8

Formula:	C₉H₉ClO₅S
Molecular Weight:	264.686
Synonyms:	5-Chlorosulfonyl-2-ethoxybenzoicacid;
Density:	1.477 g/cm³
Boiling Point:	446.5 °C at 760 mmHg
Flash Point:	223.8 °C
PSA:	89.05000
LogP:	2.79180

Synthetic route

: 134-11-2
2-ethoxybenzoic acid

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

Conditions

Conditions	Yield
With chlorosulfonic acid; thionyl chloride at 20℃;	90.6%
With chlorosulfonic acid; thionyl chloride at 0 - 25℃; for 18h;	81%
With chlorosulfonic acid; thionyl chloride In water

: 109-01-3
1-methyl-piperazine

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: 121-44-8
triethylamine

: 215299-33-5
2-ethoxy-5-(4-methyl-1-piperazinesulphonyl)benzoic acid hydrochloric acid triethylamine

Conditions

Conditions	Yield
In acetone at 20℃; for 1.5h;	89.7%

...Expand

: 109-01-3
1-methyl-piperazine

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: 194602-23-8
2-Ethoxy-5-(4-methylpiperazin-1-ylsulphonyl)benzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In water at 10 - 20℃; for 2.08333h;	86%
In water at 10 - 20℃; for 2h;
In water at 10 - 20℃; for 2h;
In water for 0.0833333h;
With sodium hydroxide In water at 0 - 10℃;

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: 2-(piperidin-4-yl)ethyl benzoate trifluoroacetic acid salt

: 5-((4-(2-(benzoyloxy)ethyl)piperidin-1-yl)sulfonyl)-2-ethoxybenzoic acid

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃; for 12h; Inert atmosphere;	78%
With triethylamine In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;	52%

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: cis-2,6-dimethylpiperazine

: 2-ethoxy-5-(cis-2,6-dimethypiperazin-4-ylsulphonyl) benzoic acid

Conditions

Conditions	Yield
In water at 10 - 20℃; for 2h;	70%

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: 3-(piperazin-1-yl)propyl benzoate trifluoroacetate

: 5-(4-(3-(benzoyloxy)propyl)piperazin-1-ylsulfonyl)-2-ethoxybenzoic acid

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;	60%

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: 2-(2-ethoxy-5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)phenyl)-5-methyl-4-oxo-7-propyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube View Scheme

Yield

Multi-step reaction with 5 steps
1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C
2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C
3.1: water; sodium hydroxide / methanol / 6 h / 60 °C
4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C
4.2: 16 h / 20 °C
5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube
View Scheme

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: 2-(2-ethoxy-5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)phenyl)-5-methyl-4-oxo-7-propyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde oxime

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: hydroxylamine hydrochloride / water; ethanol / 5 h / 85 °C View Scheme

Yield

Multi-step reaction with 6 steps
1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C
2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C
3.1: water; sodium hydroxide / methanol / 6 h / 60 °C
4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C
4.2: 16 h / 20 °C
5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube
6.1: hydroxylamine hydrochloride / water; ethanol / 5 h / 85 °C
View Scheme

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: 2-(2-ethoxy-5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)phenyl)-5-methyl-4-oxo-7-propyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde O-methyloxime

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: water; ethanol / 4 h / 85 °C View Scheme

Yield

: 200575-16-2
2-ethoxy-5-chlorosulphonyl-benzoic acid

: (E)-2-(2-ethoxy-5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)phenyl)-5-methyl-4-oxo-7-propyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde O-(2-hydroxyethyl)oxime

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: water; ethanol / 16 h / 85 °C View Scheme

Yield

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Specification

The CAS registry number of Benzoicacid, 5-(chlorosulfonyl)-2-ethoxy- is 200575-16-2. This chemical's molecular formula is C₉H₉ClO₅S and molecular weight is 264.6828. What's more, its systematic name is called 5-(Chlorosulfonyl)-2-ethoxybenzoic acid.

Physical properties about Benzoicacid, 5-(chlorosulfonyl)-2-ethoxy- are: (1)ACD/LogP: 2.80; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.13; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 78.05 Å²; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 57.67 cm³; (14)Molar Volume: 179.1 cm³; (15)Polarizability: 22.86×10^-24 cm³; (16)Surface Tension: 52.1 dyne/cm; (17)Density: 1.477 g/cm³; (18)Flash Point: 223.8 °C; (19)Enthalpy of Vaporization: 74.27 kJ/mol; (20)Boiling Point: 446.5 °C at 760 mmHg; (21)Vapour Pressure: 9.33E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClS(=O)(=O)c1ccc(OCC)c(c1)C(=O)O
(2) InChI: InChI=1/C9H9ClO5S/c1-2-15-8-4-3-6(16(10,13)14)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
(3) InChIKey: UHNRCKXZRULNSC-UHFFFAOYAN