N-(prop-2-yn-1-yl)methanesulfonamide

• ChemBase ID: 270040
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: S(=O)(=O)(NCC#C)C
• Canonical SMILES: C#CCNS(=O)(=O)C
• InChI: InChI=1S/C4H7NO2S/c1-3-4-5-8(2,6)7/h1,5H,4H2,2H3
• InChIKey: ARSQCIRDYSOFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)methanesulfonamide
• IUPAC Traditional name: N-(prop-2-yn-1-yl)methanesulfonamide
• Synonyms: N-(prop-2-yn-1-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD14631470
• PubChem SID: 164325950
• PubChem CID: 14025440

CALCULATED PROPERTIES

• Acid pKa: 12.017771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0834905
• LogD (pH = 7.4): -1.0834997
• Log P: -1.0834904
• Molar Refractivity: 30.5438 cm^3
• Polarizability: 12.388353 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.268

Product Information

• Purity: 95%