2-[(4-fluorophenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271488
• Molecular Formular: C14H11FO2S
• Molecular Mass: 262.2993432
• Monoisotopic Mass: 262.04637881
• SMILES: C(C(=O)O)(Sc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C14H11FO2S/c15-11-6-8-12(9-7-11)18-13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
• InChIKey: XJOZUMXBUUGLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(4-fluorophenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-[(4-fluorophenyl)sulfanyl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09815042
• PubChem SID: 164327398
• PubChem CID: 18072838

CALCULATED PROPERTIES

• Acid pKa: 3.8286731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.172737
• LogD (pH = 7.4): 0.5982641
• Log P: 3.8472438
• Molar Refractivity: 69.6234 cm^3
• Polarizability: 26.81956 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.471

Product Information

• Purity: 95%