3-({4-[(difluoromethyl)sulfanyl]phenyl}sulfamoyl)benzoic acid

• ChemBase ID: 228422
• Molecular Formular: C14H11F2NO4S2
• Molecular Mass: 359.3682464
• Monoisotopic Mass: 359.00975628
• SMILES: S(=O)(=O)(Nc1ccc(SC(F)F)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: FC(Sc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C14H11F2NO4S2/c15-14(16)22-11-6-4-10(5-7-11)17-23(20,21)12-3-1-2-9(8-12)13(18)19/h1-8,14,17H,(H,18,19)
• InChIKey: RXJZUNUPHJTJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(difluoromethyl)sulfanyl]phenyl}sulfamoyl)benzoic acid
• IUPAC Traditional name: 3-({4-[(difluoromethyl)sulfanyl]phenyl}sulfamoyl)benzoic acid
• Synonyms: 3-(4-Difluoromethylsulfanyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02704617
• PubChem SID: 164284332
• PubChem CID: 2318079

CALCULATED PROPERTIES

• Acid pKa: 3.743625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0477922
• LogD (pH = 7.4): 0.39382312
• Log P: 3.806265
• Molar Refractivity: 83.0831 cm^3
• Polarizability: 32.02176 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.796

Product Information

• Purity: 95%