4-chloro-3-nitro-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 229428
• Molecular Formular: C12H9ClN2O4S
• Molecular Mass: 312.72886
• Monoisotopic Mass: 311.99715546
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H9ClN2O4S/c13-11-7-6-10(8-12(11)15(16)17)20(18,19)14-9-4-2-1-3-5-9/h1-8,14H
• InChIKey: BEEGBBKQFMABPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-3-nitro-N-phenylbenzenesulfonamide
• Synonyms: 4-Chloro-3-nitro-N-phenyl-benzenesulfonamide; 4-Chloro-3-nitro-N-phenylbenzenesulfonaMide

Database IDs

• CAS Number: 137-49-5
• MDL Number: MFCD00085540
• PubChem SID: 164285338
• PubChem CID: 67302

CALCULATED PROPERTIES

• Acid pKa: 7.4884562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0010111
• LogD (pH = 7.4): 2.78452
• Log P: 3.00494
• Molar Refractivity: 74.0155 cm^3
• Polarizability: 29.0741 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.59

Product Information

• Purity: 95%; 97%