2-methylpropane-1-sulfonamide

• ChemBase ID: 266620
• Molecular Formular: C4H11NO2S
• Molecular Mass: 137.20064
• Monoisotopic Mass: 137.0510496
• SMILES: S(=O)(=O)(N)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)N)C
• InChI: InChI=1S/C4H11NO2S/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)
• InChIKey: IWEYZXWPWNBRLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-1-sulfonamide
• IUPAC Traditional name: 2-methylpropane-1-sulfonamide
• Synonyms: 2-methylpropane-1-sulfonamide; isobutylsulfonamide

Database IDs

• MDL Number: MFCD12783424
• PubChem SID: 164322530
• PubChem CID: 10197726

CALCULATED PROPERTIES

• Acid pKa: 11.637499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13875741
• LogD (pH = 7.4): -0.13877939
• Log P: -0.13875712
• Molar Refractivity: 31.9349 cm^3
• Polarizability: 13.4633255 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14 - 16°C
• Hydrophobicity(logP): -0.037

Product Information

• Purity: 95%; 98%