3-methylpentane-2-sulfonamide

• ChemBase ID: 274784
• Molecular Formular: C6H15NO2S
• Molecular Mass: 165.2538
• Monoisotopic Mass: 165.08234973
• SMILES: S(=O)(=O)(C(C(CC)C)C)N
• Canonical SMILES: CCC(C(S(=O)(=O)N)C)C
• InChI: InChI=1S/C6H15NO2S/c1-4-5(2)6(3)10(7,8)9/h5-6H,4H2,1-3H3,(H2,7,8,9)
• InChIKey: HDAFKWZTMKJDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentane-2-sulfonamide
• IUPAC Traditional name: 3-methylpentane-2-sulfonamide
• Synonyms: 3-methylpentane-2-sulfonamide

Database IDs

• MDL Number: MFCD16672057
• PubChem SID: 164330694
• PubChem CID: 54593365

CALCULATED PROPERTIES

• Acid pKa: 11.369451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87457526
• LogD (pH = 7.4): 0.8745345
• Log P: 0.8745758
• Molar Refractivity: 41.0785 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: 44 - 46°C
• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%