2-nitro-N-(2,4,6-trimethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 301199
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: Cc1cc(c(c(c1)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H16N2O4S/c1-10-8-11(2)15(12(3)9-10)16-22(20,21)14-7-5-4-6-13(14)17(18)19/h4-9,16H,1-3H3
• InChIKey: MMCBTAQFEJVYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(2,4,6-trimethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N-(2,4,6-trimethylphenyl)benzenesulfonamide
• Synonyms: N-Mesityl-2-nitrobenzenesulfonamide; 2-Nitro-N-(2,4,6-trimethylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01163385

CALCULATED PROPERTIES

• Acid pKa: 6.6052985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9122207
• LogD (pH = 7.4): 3.3150403
• Log P: 3.9411595
• Molar Refractivity: 85.3385 cm^3
• Polarizability: 32.37859 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%