2-(3-sulfanylphenyl)acetic acid

• ChemBase ID: 172780
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1c(cc(cc1)S)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)S
• InChI: InChI=1S/C8H8O2S/c9-8(10)5-6-2-1-3-7(11)4-6/h1-4,11H,5H2,(H,9,10)
• InChIKey: BIPWQAXQJQOPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-sulfanylphenyl)acetic acid
• IUPAC Traditional name: (3-sulfanylphenyl)acetic acid
• Synonyms: 3-Mercapto-benzeneacetic Acid; 3-Mercaptophenylacetic Acid, 90%; 2-(3-Mercaptophenyl)acetic acid

Database IDs

• CAS Number: 63271-86-3
• MDL Number: MFCD00797616
• PubChem SID: 164228690
• PubChem CID: 3543156

CALCULATED PROPERTIES

• Acid pKa: 4.1847014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3126661
• LogD (pH = 7.4): -2.2742658
• Log P: 1.7042013
• Molar Refractivity: 45.3754 cm^3
• Polarizability: 17.561506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 100-103°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Store in Freezer

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M254500

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