N-(4-methylphenyl)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301775
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O4S/c1-10-6-8-11(9-7-10)14-20(18,19)13-5-3-2-4-12(13)15(16)17/h2-9,14H,1H3
• InChIKey: CWUDNULMFSYIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-methylphenyl)-2-nitrobenzenesulfonamide
• Synonyms: 2-Nitro-N-(4-methylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00577610

CALCULATED PROPERTIES

• Acid pKa: 6.5485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.881523
• LogD (pH = 7.4): 2.26333
• Log P: 2.9143167
• Molar Refractivity: 75.2561 cm^3
• Polarizability: 28.862337 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%