propane-2-sulfonamide

• ChemBase ID: 78205
• Molecular Formular: C3H9NO2S
• Molecular Mass: 123.17406
• Monoisotopic Mass: 123.03539953
• SMILES: S(=O)(=O)(N)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N)C
• InChI: InChI=1S/C3H9NO2S/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)
• InChIKey: SJMCLWCCNYAWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-2-sulfonamide
• IUPAC Traditional name: propane-2-sulfonamide
• Synonyms: propane-2-sulfonamide; Isopropylsulphonamide

Database IDs

• CAS Number: 81363-76-0
• MDL Number: MFCD03550610
• PubChem SID: 162104442
• PubChem CID: 3549191

CALCULATED PROPERTIES

• Acid pKa: 12.623194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45748812
• LogD (pH = 7.4): -0.4574904
• Log P: -0.4574881
• Molar Refractivity: 27.4819 cm^3
• Polarizability: 11.6424 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): -0.656

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%