pentane-3-sulfonamide

• ChemBase ID: 274440
• Molecular Formular: C5H13NO2S
• Molecular Mass: 151.22722
• Monoisotopic Mass: 151.06669966
• SMILES: S(=O)(=O)(N)C(CC)CC
• Canonical SMILES: CCC(S(=O)(=O)N)CC
• InChI: InChI=1S/C5H13NO2S/c1-3-5(4-2)9(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
• InChIKey: ZKISUKMFGBUUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-3-sulfonamide
• IUPAC Traditional name: pentane-3-sulfonamide
• Synonyms: pentane-3-sulfonamide

Database IDs

• MDL Number: MFCD16672014
• PubChem SID: 164330350
• PubChem CID: 22131302

CALCULATED PROPERTIES

• Acid pKa: 11.6635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5875564
• LogD (pH = 7.4): 0.58753574
• Log P: 0.58755666
• Molar Refractivity: 36.5299 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): 0.402

Product Information

• Purity: 95%