3-(4-sulfanylphenyl)propanoic acid

• ChemBase ID: 172784
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1c(ccc(c1)S)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S
• InChI: InChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
• InChIKey: YQWPHBFLHAJVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-sulfanylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-sulfanylphenyl)propanoic acid
• Synonyms: 3-(4-Mercaptophenyl)propionic Acid; 4-Mercaptohydrocinnamic Acid; p-Mercaptohydrocinnamic Acid; 4-Mercaptodihydrocinnamic Acid; 4-Mercaptophenylpropionic Acid

Database IDs

• CAS Number: 63545-55-1
• PubChem SID: 164228694
• PubChem CID: 579784

CALCULATED PROPERTIES

• Acid pKa: 4.378421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9487332
• LogD (pH = 7.4): -1.6511269
• Log P: 2.1487699
• Molar Refractivity: 49.9764 cm^3
• Polarizability: 19.40139 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Powder
• Melting Point: 113-115°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M255000

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