N-tert-butyl-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301186
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: CC(C)(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)11-17(15,16)9-7-5-4-6-8(9)12(13)14/h4-7,11H,1-3H3
• InChIKey: OZVQKJSICMYVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-2-nitrobenzenesulfonamide
• Synonyms: N-tert-Butyl-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 363587-67-1
• MDL Number: MFCD00450577

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.613137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7966001
• LogD (pH = 7.4): 1.7741141
• Log P: 1.7968965
• Molar Refractivity: 64.2429 cm^3
• Polarizability: 24.918354 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3

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%