N-tert-butylbenzenesulfonamide

• ChemBase ID: 90119
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(c1ccccc1)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C10H15NO2S/c1-10(2,3)11-14(12,13)9-7-5-4-6-8-9/h4-8,11H,1-3H3
• InChIKey: FFUBXANSXRGVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylbenzenesulfonamide
• IUPAC Traditional name: N-tert-butylbenzenesulfonamide
• Synonyms: N-(tert-Butyl)benzenesulphonamide

Database IDs

• CAS Number: 2512-24-5
• PubChem SID: 162076974
• PubChem CID: 314059

CALCULATED PROPERTIES

• Acid pKa: 10.167326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.856904
• LogD (pH = 7.4): 1.8562554
• Log P: 1.8569123
• Molar Refractivity: 56.9182 cm^3
• Polarizability: 22.96581 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant