propane-1-sulfonamide

• ChemBase ID: 75431
• Molecular Formular: C3H9NO2S
• Molecular Mass: 123.17406
• Monoisotopic Mass: 123.03539953
• SMILES: S(=O)(=O)(CCC)N
• Canonical SMILES: CCCS(=O)(=O)N
• InChI: InChI=1S/C3H9NO2S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)
• InChIKey: DROIHSMGGKKIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1-sulfonamide
• IUPAC Traditional name: propane-1-sulfonamide
• Synonyms: 1-(Sulphamoyl)propane; Propane-1-sulphonamide 97%; propane-1-sulfonamide

Database IDs

• CAS Number: 24243-71-8
• MDL Number: MFCD03550611
• PubChem SID: 162040349
• PubChem CID: 3401849

CALCULATED PROPERTIES

• Acid pKa: 12.119887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50373006
• LogD (pH = 7.4): -0.5037373
• Log P: -0.50372994
• Molar Refractivity: 27.4633 cm^3
• Polarizability: 11.6424 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C; 51-52°C
• Hydrophobicity(logP): -0.436

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20oC

Product Information

• Purity: 95%