2,3,5,6-tetrafluoro-4-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 95394
• Molecular Formular: C15H6F7NO3S
• Molecular Mass: 413.2668624
• Monoisotopic Mass: 412.9956616
• SMILES: S(c1c(c(c(c(c1F)F)C(=O)O)F)F)CC(=O)Nc1ccc(c(c1F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CSc1c(F)c(F)c(c(c1F)F)C(=O)O
• InChI: InChI=1S/C15H6F7NO3S/c16-4-1-2-5(9(18)8(4)17)23-6(24)3-27-14-12(21)10(19)7(15(25)26)11(20)13(14)22/h1-2H,3H2,(H,23,24)(H,25,26)
• InChIKey: LPHPFODSWDZWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2,3,5,6-tetrafluoro-4-{[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD00177874
• PubChem SID: 162082043
• PubChem CID: 2779695

CALCULATED PROPERTIES

• Acid pKa: 1.9911969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6407933
• LogD (pH = 7.4): 0.3351087
• Log P: 3.8589108
• Molar Refractivity: 82.0974 cm^3
• Polarizability: 29.01959 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true