2-(2-sulfanylphenyl)acetic acid

• ChemBase ID: 172779
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1cccc(c1S)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1S
• InChI: InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)
• InChIKey: QUCMZSJETXEAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-sulfanylphenyl)acetic acid
• IUPAC Traditional name: (2-sulfanylphenyl)acetic acid
• Synonyms: 2-Mercaptobenzeneacetic Acid; o-Mercaptophenylacetic Acid; 2-Mercaptophenylacetic Acid

Database IDs

• CAS Number: 39161-85-8
• PubChem SID: 164228689
• PubChem CID: 5127525

CALCULATED PROPERTIES

• Acid pKa: 4.1853104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31227174
• LogD (pH = 7.4): -2.2766938
• Log P: 1.7042013
• Molar Refractivity: 45.3754 cm^3
• Polarizability: 17.562355 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; Methanol
• Apperance: Pale Orange Solid
• Melting Point: 90-92°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M254475

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.