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Benzoic acid,4-[(diethylamino)sulfonyl]-

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Name

Benzoic acid,4-[(diethylamino)sulfonyl]-

EINECS 214-925-4
CAS No. 1213-06-5 Density 1.283 g/cm3
PSA 83.06000 LogP 2.49610
Solubility N/A Melting Point 192-194° (with turbidity)
Formula C11H15NO4S Boiling Point 416.5 °C at 760 mmHg
Molecular Weight 257.31 Flash Point 205.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1213-06-5 (N,N-DIETHYL-4-SULFAMOYLBENZOIC ACID) Hazard Symbols N/A
Synonyms

Benzoicacid, p-(diethylsulfamoyl)- (6CI,7CI,8CI);4-Carboxy-N,N-diethylbenzenesulfonamide;4-Diethylsulfamoylbenzoic acid;4-[(Diethylamino)sulfonyl]benzoic acid;Etamid;Etebenecid;Ethamide;Ethebenecid;Ethebenecide;Longacid;N,N-Diethyl-p-sulfamoylbenzoic acid;NSC49467;Urelim;p-(Diethylsulfamoyl)benzoic acid;p-Carboxy-N,N-diethylbenzenesulfonamide;p-Diethylsulfamylbenzoic acid;

Article Data 11

Benzoic acid,4-[(diethylamino)sulfonyl]- Specification

The Benzoic acid,4-[(diethylamino)sulfonyl]-, with the CAS registry number 1213-06-5, is also known as 4-[(Diethylamino)sulfonyl]benzoic acid. This chemical's molecular formula is C11H15NO4S and molecular weight is 257.31. What's more, its systematic name is 4-(Diethylsulfamoyl)benzoic acid and its EINECS number is 214-925-4. Besides, its classification code is Drug / Therapeutic Agent. 

Physical properties of Benzoic acid,4-[(diethylamino)sulfonyl]- are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 64.24 cm3; (15)Molar Volume: 200.5 cm3; (16)Polarizability: 25.46×10-24 cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.283 g/cm3; (19)Flash Point: 205.7 °C; (20)Enthalpy of Vaporization: 70.61 kJ/mol; (21)Boiling Point: 416.5 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O
(2)InChI: InChI=1S/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
(3)InChIKey: UACOQEQOBAQRDQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 96 mg/kg (96 mg/kg)   Pharmazie. Vol. 38, Pg. 102, 1983.

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