2-(phenylsulfanyl)benzoic acid

• ChemBase ID: 283257
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: c1(c(Sc2ccccc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Sc1ccccc1
• InChI: InChI=1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
• InChIKey: PMLBXJKQYSENQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)benzoic acid
• IUPAC Traditional name: benzoic acid, 2-(phenylthio)-
• Synonyms: 2-(phenylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD01570453
• PubChem SID: 180668788
• PubChem CID: 15210

CALCULATED PROPERTIES

• Acid pKa: 3.3166447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6525303
• LogD (pH = 7.4): 0.3970562
• Log P: 3.8195782
• Molar Refractivity: 65.9983 cm^3
• Polarizability: 25.284891 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%