2-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 234301
• Molecular Formular: C15H13ClO2S
• Molecular Mass: 292.78052
• Monoisotopic Mass: 292.03247834
• SMILES: S(C(c1ccc(cc1)Cl)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CSC(c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13ClO2S/c16-13-8-6-12(7-9-13)15(19-10-14(17)18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,17,18)
• InChIKey: CXVSAFMADFFFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4-chlorophenyl)(phenyl)methyl]sulfanyl}acetic acid
• Synonyms: {[(4-chlorophenyl)(phenyl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD05270841
• PubChem SID: 164290211
• PubChem CID: 3607383

CALCULATED PROPERTIES

• Acid pKa: 4.140184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9199803
• LogD (pH = 7.4): 1.2221808
• Log P: 4.295431
• Molar Refractivity: 78.9225 cm^3
• Polarizability: 30.880562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.094

Product Information

• Purity: 95%