4-chloro-N-(4-chlorophenyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229252
• Molecular Formular: C12H8Cl2N2O4S
• Molecular Mass: 347.17392
• Monoisotopic Mass: 345.95818311
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H8Cl2N2O4S/c13-8-1-3-9(4-2-8)15-21(19,20)10-5-6-11(14)12(7-10)16(17)18/h1-7,15H
• InChIKey: VVRJAJZQRIVRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-chlorophenyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N-(4-chloro-phenyl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD00417742
• PubChem SID: 164285162
• PubChem CID: 2888137

CALCULATED PROPERTIES

• Acid pKa: 7.6077313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6059952
• LogD (pH = 7.4): 3.4291782
• Log P: 3.6089847
• Molar Refractivity: 79.8245 cm^3
• Polarizability: 31.012527 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.327

Product Information

• Purity: 95%