2-{[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl}benzoic acid

• ChemBase ID: 233572
• Molecular Formular: C21H16O3S
• Molecular Mass: 348.41494
• Monoisotopic Mass: 348.08201537
• SMILES: c1(C(=O)O)c(SCC(=O)c2ccc(cc2)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C21H16O3S/c22-19(14-25-20-9-5-4-8-18(20)21(23)24)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,24)
• InChIKey: RGYCMOBRSPQQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-(1,1'-biphenyl-4-yl)-2-oxoethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD01795328
• PubChem SID: 164289482
• PubChem CID: 873211

CALCULATED PROPERTIES

• Acid pKa: 3.396879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7366016
• LogD (pH = 7.4): 1.4234573
• Log P: 4.82716
• Molar Refractivity: 101.2586 cm^3
• Polarizability: 40.0086 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 4.654

Product Information

• Purity: 95%