2-nitro-N-(3-nitrophenyl)benzene-1-sulfonamide

• ChemBase ID: 301371
• Molecular Formular: C12H9N3O6S
• Molecular Mass: 323.28136
• Monoisotopic Mass: 323.02120602
• SMILES: c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O6S/c16-14(17)10-5-3-4-9(8-10)13-22(20,21)12-7-2-1-6-11(12)15(18)19/h1-8,13H
• InChIKey: NJRYOYUOLUFJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(3-nitrophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N-(3-nitrophenyl)benzenesulfonamide
• Synonyms: 2-Nitro-N-(3-nitrophenyl)benzenesulfonamide

Database IDs

• CAS Number: 63228-70-6
• MDL Number: MFCD00401913

CALCULATED PROPERTIES

• Acid pKa: 6.3175025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2868154
• LogD (pH = 7.4): 1.6002619
• Log P: 2.3408794
• Molar Refractivity: 77.5396 cm^3
• Polarizability: 29.112694 Å^3
• Polar Surface Area: 137.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%