2-chloro-N-(4-chlorophenyl)-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 229302
• Molecular Formular: C12H8Cl2N2O4S
• Molecular Mass: 347.17392
• Monoisotopic Mass: 345.95818311
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H8Cl2N2O4S/c13-8-1-3-9(4-2-8)15-21(19,20)12-7-10(16(17)18)5-6-11(12)14/h1-7,15H
• InChIKey: IMDRFAQPVVSKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide
• Synonyms: 2-Chloro-N-(4-chloro-phenyl)-5-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD00682816
• PubChem SID: 164285212
• PubChem CID: 3688341

CALCULATED PROPERTIES

• Acid pKa: 6.91949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5946417
• LogD (pH = 7.4): 3.1330378
• Log P: 3.6089847
• Molar Refractivity: 79.8245 cm^3
• Polarizability: 31.00652 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%