4-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 69511
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(ccc(cc1)C(C)(C)C)S(=O)(=O)N
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13)
• InChIKey: KYDZEZNYRFJCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-tert-butylbenzenesulfonamide
• Synonyms: 4-tert-butylbenzene-1-sulfonamide; 4-(tert-Butyl)benzenesulfonamide; 4-(tert-butyl)benzene-1-sulfonamide; 4-t-Butylbenzenesulphonamide; 4-(tert-Butyl)benzenesulphonamide

Database IDs

• CAS Number: 6292-59-7
• MDL Number: MFCD00068599
• PubChem SID: 162035237
• PubChem CID: 222872

CALCULATED PROPERTIES

• Acid pKa: 10.401069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1243281
• LogD (pH = 7.4): 2.1239493
• Log P: 2.124333
• Molar Refractivity: 56.8818 cm^3
• Polarizability: 22.887571 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C; 138-142°C
• Hydrophobicity(logP): 2.131

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%