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

• ChemBase ID: 301711
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H18N2O4S/c1-2-3-6-13-9-11-14(12-10-13)17-23(21,22)16-8-5-4-7-15(16)18(19)20/h4-5,7-12,17H,2-3,6H2,1H3
• InChIKey: ZLZAHAHTSCYXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-butylphenyl)-2-nitrobenzenesulfonamide
• Synonyms: N-(4-n-Butylphenyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01212791

CALCULATED PROPERTIES

• Acid pKa: 6.5392036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.214553
• LogD (pH = 7.4): 3.5930612
• Log P: 4.2480226
• Molar Refractivity: 89.0591 cm^3
• Polarizability: 34.360992 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6
• 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%