4-{[(difluoromethyl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 254955
• Molecular Formular: C9H8F2O2S
• Molecular Mass: 218.2204264
• Monoisotopic Mass: 218.02130694
• SMILES: C(=O)(c1ccc(CSC(F)F)cc1)O
• Canonical SMILES: FC(SCc1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C9H8F2O2S/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13/h1-4,9H,5H2,(H,12,13)
• InChIKey: ZEUCHMOFBNVMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(difluoromethyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(difluoromethyl)sulfanyl]methyl}benzoic acid
• Synonyms: 4-{[(difluoromethyl)thio]methyl}benzoic acid

Database IDs

• MDL Number: MFCD09863443
• PubChem SID: 164310865
• PubChem CID: 28819050

CALCULATED PROPERTIES

• Acid pKa: 4.0661607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.115337
• LogD (pH = 7.4): 0.44151002
• Log P: 3.5614114
• Molar Refractivity: 50.9875 cm^3
• Polarizability: 18.985027 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.039

Product Information

• Purity: 95%