4-[(phenylsulfanyl)methyl]benzoic acid

• ChemBase ID: 234553
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: C(=O)(c1ccc(CSc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CSc1ccccc1
• InChI: InChI=1S/C14H12O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
• InChIKey: PPCGTVWKHISHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(phenylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(phenylsulfanyl)methyl]benzoic acid
• Synonyms: 4-[(phenylthio)methyl]benzoic acid

Database IDs

• CAS Number: 88382-49-4
• MDL Number: MFCD03991405
• PubChem SID: 164290463
• PubChem CID: 875824

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.4336455
• LogD (pH = 7.4): 0.7598261
• Log P: 3.879741
• Molar Refractivity: 70.7349 cm^3
• Polarizability: 27.130062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0661387
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.012

Product Information

• Purity: 95%