N-(3-nitrophenyl)benzenesulfonamide

• ChemBase ID: 301379
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H10N2O4S/c15-14(16)11-6-4-5-10(9-11)13-19(17,18)12-7-2-1-3-8-12/h1-9,13H
• InChIKey: CWBLFCFUSMBFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-nitrophenyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-nitrophenyl)benzenesulfonamide
• Synonyms: N-(3-Nitrophenyl)benzenesulfonamide

Database IDs

• CAS Number: 80-37-5
• EC Number: 201-273-0
• MDL Number: MFCD00438172

CALCULATED PROPERTIES

• Acid pKa: 7.6257997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3980272
• LogD (pH = 7.4): 2.2267442
• Log P: 2.4008954
• Molar Refractivity: 70.2149 cm^3
• Polarizability: 27.101454 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• 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%