2-[(3-chloro-4-fluorophenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271590
• Molecular Formular: C14H10ClFO2S
• Molecular Mass: 296.7444032
• Monoisotopic Mass: 296.00740646
• SMILES: C(C(=O)O)(Sc1cc(c(cc1)F)Cl)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H10ClFO2S/c15-11-8-10(6-7-12(11)16)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: VVDGDPJBOSNPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-4-fluorophenyl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(3-chloro-4-fluorophenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-[(3-chloro-4-fluorophenyl)sulfanyl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD12569696
• PubChem SID: 164327500
• PubChem CID: 43244555

CALCULATED PROPERTIES

• Acid pKa: 3.5905466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5468128
• LogD (pH = 7.4): 1.1049733
• Log P: 4.451288
• Molar Refractivity: 74.4282 cm^3
• Polarizability: 28.755455 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.204

Product Information

• Purity: 95%