N-(2-ethylphenyl)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301497
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: CCc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O4S/c1-2-11-7-3-4-8-12(11)15-21(19,20)14-10-6-5-9-13(14)16(17)18/h3-10,15H,2H2,1H3
• InChIKey: HCXZPXIHVJNCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-ethylphenyl)-2-nitrobenzenesulfonamide
• Synonyms: N-(2-Ethylphenyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01211980

CALCULATED PROPERTIES

• Acid pKa: 6.482498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3209982
• LogD (pH = 7.4): 2.6803038
• Log P: 3.3588853
• Molar Refractivity: 79.8571 cm^3
• Polarizability: 30.694382 Å^3
• Polar Surface Area: 91.99 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%