2-methanesulfonylethane-1-sulfonamide

• ChemBase ID: 241490
• Molecular Formular: C3H9NO4S2
• Molecular Mass: 187.23786
• Monoisotopic Mass: 186.99729977
• SMILES: S(=O)(=O)(CCS(=O)(=O)C)N
• Canonical SMILES: CS(=O)(=O)CCS(=O)(=O)N
• InChI: InChI=1S/C3H9NO4S2/c1-9(5,6)2-3-10(4,7)8/h2-3H2,1H3,(H2,4,7,8)
• InChIKey: MASSUGWMWUCANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethane-1-sulfonamide
• IUPAC Traditional name: 2-methanesulfonylethanesulfonamide
• Synonyms: 2-methanesulfonylethane-1-sulfonamide

Database IDs

• MDL Number: MFCD16112777
• PubChem SID: 164297400
• PubChem CID: 20401522

CALCULATED PROPERTIES

• Acid pKa: 10.1929455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7033756
• LogD (pH = 7.4): -2.7039871
• Log P: -2.7033677
• Molar Refractivity: 36.2581 cm^3
• Polarizability: 15.988705 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -2.256

Product Information

• Purity: 95%