pentane-2-sulfonamide

• ChemBase ID: 274685
• Molecular Formular: C5H13NO2S
• Molecular Mass: 151.22722
• Monoisotopic Mass: 151.06669966
• SMILES: S(=O)(=O)(N)C(CCC)C
• Canonical SMILES: CCCC(S(=O)(=O)N)C
• InChI: InChI=1S/C5H13NO2S/c1-3-4-5(2)9(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
• InChIKey: RJKFMNAOIIXTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-2-sulfonamide
• IUPAC Traditional name: pentane-2-sulfonamide
• Synonyms: pentane-2-sulfonamide

Database IDs

• MDL Number: MFCD01709292
• PubChem SID: 164330595
• PubChem CID: 205367

CALCULATED PROPERTIES

• Acid pKa: 11.70941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5096027
• LogD (pH = 7.4): 0.50958407
• Log P: 0.50960296
• Molar Refractivity: 36.6069 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

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%