4-amino-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 78879
• Molecular Formular: C6H7N3O4S
• Molecular Mass: 217.20248
• Monoisotopic Mass: 217.01572672
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)S(=O)(=O)N
• InChI: InChI=1S/C6H7N3O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,7H2,(H2,8,12,13)
• InChIKey: DZJCUJCWFQPICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-nitrobenzenesulfonamide
• Synonyms: 4-Amino-3-nitrobenzenesulphonamide; 4-Amino-3-nitro-benzenesulfonamide

Database IDs

• CAS Number: 2360-19-2
• MDL Number: MFCD00116612
• PubChem SID: 162043642
• PubChem CID: 2774388

CALCULATED PROPERTIES

• Acid pKa: 10.455499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34033057
• LogD (pH = 7.4): 0.33999637
• Log P: 0.34033483
• Molar Refractivity: 50.241 cm^3
• Polarizability: 18.817461 Å^3
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-210°C; 206 - 208°C
• Hydrophobicity(logP): 0.242

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95%