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1,3-Benzenediaceticacid, a1-methyl-4-(phenylthio)- (83237-49-4)

Identification
Name:1,3-Benzenediaceticacid, a1-methyl-4-(phenylthio)-
Synonyms:2-(3-Carboxymethyl-4-phenylthiophenyl)propionicacid;
CAS:83237-49-4
Molecular Formula: C17H16O4S
Molecular Weight: 316.37
InChI: InChI=1/C17H16O4S/c1-11(17(20)21)12-7-8-15(13(9-12)10-16(18)19)22-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,18,19)(H,20,21)
Molecular Structure: (C17H16O4S) 2-(3-Carboxymethyl-4-phenylthiophenyl)propionicacid;
Properties
Density:1.348 g/cm3
Refractive index:1.653
Specification:

The 5-(1-Carboxyethyl)-2-(phenylthio)phenylacetic acid with the CAS number 83237-49-4 is also called 1,3-Benzenediaceticacid, a1-methyl-4-(phenylthio)-. The systematic name is 2-[3-(carboxymethyl)-4-(phenylsulfanyl)phenyl]propanoic acid. Its molecular formula is C17H16O4S. This chemical belongs to the following product categories: (1)Organic acids; (2)(intermediate of zaltoprofen).

The properties of the chemical are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 99.9Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 85.896 cm3; (15)Molar Volume: 234.76 cm3; (16)Polarizability: 34.05×10-24cm3; (17)Surface Tension: 65.924 dyne/cm; (18)Enthalpy of Vaporization: 83.137 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c2ccc(Sc1ccccc1)c(c2)CC(=O)O)C
(2)InChI: InChI=1/C17H16O4S/c1-11(17(20)21)12-7-8-15(13(9-12)10-16(18)19)22-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,18,19)(H,20,21)
(3)InChIKey: HCKQCCUGCHJSOS-UHFFFAOYAI

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