2-[(3,4-difluorophenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271184
• Molecular Formular: C14H10F2O2S
• Molecular Mass: 280.2898064
• Monoisotopic Mass: 280.036957
• SMILES: C(C(=O)O)(Sc1cc(c(cc1)F)F)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H10F2O2S/c15-11-7-6-10(8-12(11)16)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: QZXBDUATFRTRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12654648
• PubChem SID: 164327094
• PubChem CID: 43236042

CALCULATED PROPERTIES

• Acid pKa: 3.5823865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.077601
• LogD (pH = 7.4): 0.6408405
• Log P: 3.9899457
• Molar Refractivity: 69.8398 cm^3
• Polarizability: 26.544254 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.564

Product Information

• Purity: 95%