N-tert-butyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 300026
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: CC(C)(C)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)11-17(15,16)9-6-4-5-8(7-9)12(13)14/h4-7,11H,1-3H3
• InChIKey: UHFXZEXYBBMXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-3-nitrobenzenesulfonamide
• Synonyms: N-tert-Butyl-3-nitrobenzenesulfonamide

Database IDs

• CAS Number: 424818-25-7
• MDL Number: MFCD01985492

CALCULATED PROPERTIES

• Acid pKa: 9.624191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7968676
• LogD (pH = 7.4): 1.7946079
• Log P: 1.7968965
• Molar Refractivity: 64.2429 cm^3
• Polarizability: 24.913706 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%