4-chloro-N-(2-chlorophenyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229289
• Molecular Formular: C12H8Cl2N2O4S
• Molecular Mass: 347.17392
• Monoisotopic Mass: 345.95818311
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H8Cl2N2O4S/c13-9-3-1-2-4-11(9)15-21(19,20)8-5-6-10(14)12(7-8)16(17)18/h1-7,15H
• InChIKey: YLMLWSBCUSFAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-chlorophenyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N-(2-chloro-phenyl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02725478
• PubChem SID: 164285199
• PubChem CID: 3685568

CALCULATED PROPERTIES

• Acid pKa: 8.698965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6087413
• LogD (pH = 7.4): 3.5901778
• Log P: 3.6089847
• Molar Refractivity: 79.8245 cm^3
• Polarizability: 31.028835 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.767

Product Information

• Purity: 95%