AG004U9L

83237-49-4 | 2-(3-(Carboxymethyl)-4-(phenylthio)phenyl)propanoic acid

AG004U9L

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CAS Number	83237-49-4
Catalog Number	AG004U9L(AGN-PC-0UO7HD)
Chemical Name	2-(3-(Carboxymethyl)-4-(phenylthio)phenyl)propanoic acid
IUPAC Name	2-[3-(carboxymethyl)-4-phenylsulfanylphenyl]propanoic acid
InChI	InChI=1S/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)
InChI Key	HCKQCCUGCHJSOS-UHFFFAOYSA-N
MDL Number	MFCD09952329
Molecular Formula	C17H16O4S
Molecular Weight	316.3715
SMILES	CC(C(O)=O)C1=CC(CC(O)=O)=C(SC2=CC=CC=C2)C=C1
Synonyms	83237-49-4, 5-(1-Carboxyethyl)-2-(phenylthio)phenylacetic acid, 2-(3-(Carboxymethyl)-4-(phenylthio)phenyl)propanoic acid, 5-(alpha-Carboxyethyl)-2-phenylthio-phenylacetic acid, 2-(3-(Carboxymethyl)-4-(phenylthio)-phenyl)propanoic Acid, SCHEMBL5826222, CTK3J6925, HCKQCCUGCHJSOS-UHFFFAOYSA-N, AKOS015836375, AS06889, RL05157, RTR-025931, AK110917, R728, AX8101177, DB-075911, TR-025931, FT-0657768, ST24039271, 237C494, 5-(1-carboxyethyl)-2-phenylthiophenylacetic acid, 5-(a-Carboxyethyl)-2-phenylthio-phenylacetic acid, alpha-Carboxyethyl)-2-phenylthio-phenylacetic acid, 5-(|A-carboxyethyl)-2-phenylthio phenylacetic acid, 5-(a-carboxy ethyl)-2-phenyl thiophenyl aceticacid, J-516060, 2-[3-(Carboxymethyl)-4-(phenylthio)phenyl]propionic acid, 2-[3-(carboxymethyl)-4-phenylsulfanylphenyl]propanoic acid, 2-(3-CARBOXYMETHYL-4-PHENYLTHIOPHENYL)PROPIONIC ACID, 5-(-carboxyethyl)-2-phenylthio-phenylacetic acid (intermediate of zaltoprofen), C17H16O4S, CID9883399, 5-(1-carboxyethyl)-2-(phenylthio)phenyl acetic acid, 5-(alpha-Carboxyethyl)-2-Phenylthio-PhenylaceticAcid, 2-(3-(Carboxymethyl)-4-(phenylthio)phenyl)propanoicacid, 2-[3-(carboxymethyl)-4-phenylsulfanyl-phenyl]propanoic Acid,

Complexity	392
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	316.077g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	316.371g/mol
Monoisotopic Mass	316.077g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	99.9A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H317-H319
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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