4-chloro-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 81488
• Molecular Formular: C6H5ClN2O4S
• Molecular Mass: 236.6329
• Monoisotopic Mass: 235.96585533
• SMILES: S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)
• InChIKey: SPZGXONNVLTQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-3-nitrobenzene-1-sulphonamide; 4-Chloro-3-nitro-benzenesulfonamide

Database IDs

• CAS Number: 97-09-6
• MDL Number: MFCD00035783
• PubChem SID: 162068607
• PubChem CID: 7324

CALCULATED PROPERTIES

• Acid pKa: 9.245047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1232363
• LogD (pH = 7.4): 1.1178515
• Log P: 1.1233054
• Molar Refractivity: 50.3454 cm^3
• Polarizability: 19.655424 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.175

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%