3,3-dimethylbutane-1-sulfonamide

• ChemBase ID: 273819
• Molecular Formular: C6H15NO2S
• Molecular Mass: 165.2538
• Monoisotopic Mass: 165.08234973
• SMILES: S(=O)(=O)(N)CCC(C)(C)C
• Canonical SMILES: CC(CCS(=O)(=O)N)(C)C
• InChI: InChI=1S/C6H15NO2S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H2,7,8,9)
• InChIKey: AFODNAMKZDWBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutane-1-sulfonamide
• IUPAC Traditional name: 3,3-dimethylbutane-1-sulfonamide
• Synonyms: 3,3-dimethylbutane-1-sulfonamide

Database IDs

• MDL Number: MFCD12783421
• PubChem SID: 164329729
• PubChem CID: 51892333

CALCULATED PROPERTIES

• Acid pKa: 11.139423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52790403
• LogD (pH = 7.4): 0.52783483
• Log P: 0.5279049
• Molar Refractivity: 41.088 cm^3
• Polarizability: 17.119106 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%