2-[(2-oxo-2-phenylethyl)sulfanyl]benzoic acid

• ChemBase ID: 113098
• Molecular Formular: C15H12O3S
• Molecular Mass: 272.31898
• Monoisotopic Mass: 272.05071524
• SMILES: c1(C(=O)O)c(SCC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O3S/c16-13(11-6-2-1-3-7-11)10-19-14-9-5-4-8-12(14)15(17)18/h1-9H,10H2,(H,17,18)
• InChIKey: BLEPSDUOWLSFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2-phenylethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2-oxo-2-phenylethyl)sulfanyl]benzoic acid
• Synonyms: 2-(2-Oxo-2-phenyl-ethylsulfanyl)-benzoic acid; 2-[(2-oxo-2-phenylethyl)thio]benzoic acid

Database IDs

• CAS Number: 25803-71-8
• MDL Number: MFCD00425516
• PubChem SID: 162098020
• PubChem CID: 2769709

CALCULATED PROPERTIES

• Acid pKa: 3.396879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0893762
• LogD (pH = 7.4): -0.22376809
• Log P: 3.1799343
• Molar Refractivity: 76.1224 cm^3
• Polarizability: 29.029621 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.516

Product Information

• Purity: 95+%