5-(1-Carboxyethyl)-2-(phenylthio)phenylacetic acid

C₁₇H₁₆O₄SCAS 83237-49-4316.37 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₁₇H₁₆O₄S
Molar mass: 316.37 g/mol
Exact mass: 316.0769 Da
logP: 3.65Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

83237-49-4

SMILES

CC(C1=CC(=C(C=C1)SC2=CC=CC=C2)CC(=O)O)C(=O)O

InChIKey

HCKQCCUGCHJSOS-UHFFFAOYSA-N

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)

Weigh it out

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Work with 5-(1-Carboxyethyl)-2-(phenylthio)phenylacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Zaltoprofen74711-43-664 % similar Zaltoprofen89482-00-864 % similar 2-Phenylpropionic acid492-37-549 % similar (+)-2-Phenylpropionic acid7782-24-349 % similar (-)-2-Phenylpropionic acid7782-26-549 % similar Ketoprofen22071-15-448 % similar (+)-Ketoprofen22161-81-548 % similar α-Methyl[1,1′-biphenyl]-4-acetic acid6341-72-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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