4-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 230711
• Molecular Formular: C13H9ClF2N2O4S2
• Molecular Mass: 394.8013664
• Monoisotopic Mass: 393.9660329
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)F
• InChI: InChI=1S/C13H9ClF2N2O4S2/c14-11-6-5-10(7-12(11)18(19)20)24(21,22)17-8-1-3-9(4-2-8)23-13(15)16/h1-7,13,17H
• InChIKey: JHMHFLVLCBYZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N-(4-difluoromethylsulfanyl-phenyl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03658047
• PubChem SID: 164286621
• PubChem CID: 3732004

CALCULATED PROPERTIES

• Acid pKa: 7.5479345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6892824
• LogD (pH = 7.4): 4.493253
• Log P: 4.692711
• Molar Refractivity: 87.9564 cm^3
• Polarizability: 33.602398 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.595

Product Information

• Purity: 95%