3-methylbutane-1-sulfonamide

• ChemBase ID: 273277
• Molecular Formular: C5H13NO2S
• Molecular Mass: 151.22722
• Monoisotopic Mass: 151.06669966
• SMILES: S(=O)(=O)(N)CCC(C)C
• Canonical SMILES: CC(CCS(=O)(=O)N)C
• InChI: InChI=1S/C5H13NO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
• InChIKey: YUYXBLYSKPNXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutane-1-sulfonamide
• IUPAC Traditional name: 3-methylbutane-1-sulfonamide
• Synonyms: 3-methylbutane-1-sulfonamide; isopentylsulfonamide

Database IDs

• MDL Number: MFCD12547174
• PubChem SID: 164329187
• PubChem CID: 21938262

CALCULATED PROPERTIES

• Acid pKa: 11.378842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2278573
• LogD (pH = 7.4): 0.22781742
• Log P: 0.22785781
• Molar Refractivity: 36.6129 cm^3
• Polarizability: 15.289347 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%; 98%