3-{[(2,5-dimethylphenyl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 279428
• Molecular Formular: C16H16O2S
• Molecular Mass: 272.36204
• Monoisotopic Mass: 272.08710075
• SMILES: C(=O)(c1cc(CSc2c(ccc(c2)C)C)ccc1)O
• Canonical SMILES: Cc1ccc(c(c1)SCc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H16O2S/c1-11-6-7-12(2)15(8-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: FJVBFOSGILQUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,5-dimethylphenyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(2,5-dimethylphenyl)sulfanyl]methyl}benzoic acid
• Synonyms: 3-{[(2,5-dimethylphenyl)sulfanyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD09721591
• PubChem SID: 164335338
• PubChem CID: 22686925

CALCULATED PROPERTIES

• Acid pKa: 4.0351195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4307892
• LogD (pH = 7.4): 1.7680029
• Log P: 4.906584
• Molar Refractivity: 80.8173 cm^3
• Polarizability: 30.661196 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 5.01

Product Information

• Purity: 95%