N-hexyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 300232
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: CCCCCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H18N2O4S/c1-2-3-4-5-9-13-19(17,18)12-8-6-7-11(10-12)14(15)16/h6-8,10,13H,2-5,9H2,1H3
• InChIKey: OOQRQJRKOPBRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-hexyl-3-nitrobenzenesulfonamide
• Synonyms: N-n-Hexyl-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD05659927

CALCULATED PROPERTIES

• Acid pKa: 9.642151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9559455
• LogD (pH = 7.4): 2.953777
• Log P: 2.9559731
• Molar Refractivity: 73.5129 cm^3
• Polarizability: 28.56839 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 7
• 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%