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13240-18-1

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Basic Information
CAS No.: 13240-18-1
Name: (2,5-DIMETHYL-BENZENESULFONYLAMINO)-ACETIC ACID
Molecular Structure:
Molecular Structure of 13240-18-1 ((2,5-DIMETHYL-BENZENESULFONYLAMINO)-ACETIC ACID)
Formula: C10H13NO4S
Molecular Weight: 243.28
Synonyms: (2,5-DIMETHYL-BENZENESULFONYLAMINO)-ACETIC ACID;2-([(2,5-DIMETHYLPHENYL)SULFONYL]AMINO)ACETIC ACID;GLYCINE, N-[(2,5-DIMETHYLPHENYL)SULFONYL]-;IFLAB-BB F1414-0611;OTAVA-BB BB7116410546;2-(2,5-DiMethylphenylsulfonaMido)acetic acid
Density: 1.324g/cm3
Melting Point: 130-131℃
Boiling Point: 452.4 °C at 760 mmHg
Flash Point: 227.4 °C
PSA: 91.85000
LogP: 2.13800
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Specification

The Glycine,N-(2,5-xylylsulfonyl)- (7CI,8CI), with CAS registry number 13240-18-1, has the systematic name of N-[(2,5-dimethylphenyl)sulfonyl]glycine. Besides this, it is also called (2,5-Dimethyl-benzenesulfonylamino)-acetic acid. And the chemical formula of this chemical is C10H13NO4S.

Physical properties of Glycine,N-(2,5-xylylsulfonyl)- (7CI,8CI): (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 72.06 Å2; (11)Index of Refraction: 1.559; (12)Molar Refractivity: 59.37 cm3; (13)Molar Volume: 183.7 cm3; (14)Polarizability: 23.53×10-24cm3; (15)Surface Tension: 50.7 dyne/cm; (16)Density: 1.324 g/cm3; (17)Flash Point: 227.4 °C; (18)Enthalpy of Vaporization: 74.99 kJ/mol; (19)Boiling Point: 452.4 °C at 760 mmHg; (20)Vapour Pressure: 5.66E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1cc(ccc1C)C)NCC(=O)O
(2)InChI: InChI=1/C10H13NO4S/c1-7-3-4-8(2)9(5-7)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
(3)InChIKey: LQBDYUYIAIGJGX-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C10H13NO4S/c1-7-3-4-8(2)9(5-7)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
(5)Std. InChIKey: LQBDYUYIAIGJGX-UHFFFAOYSA-N