N-(but-3-yn-1-yl)methanesulfonamide

• ChemBase ID: 242807
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: S(=O)(=O)(NCCC#C)C
• Canonical SMILES: C#CCCNS(=O)(=O)C
• InChI: InChI=1S/C5H9NO2S/c1-3-4-5-6-9(2,7)8/h1,6H,4-5H2,2H3
• InChIKey: DXRTUFCLGMVMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-3-yn-1-yl)methanesulfonamide
• IUPAC Traditional name: N-(but-3-yn-1-yl)methanesulfonamide
• Synonyms: N-(but-3-yn-1-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD19643101
• PubChem SID: 164298717
• PubChem CID: 56765734

CALCULATED PROPERTIES

• Acid pKa: 11.490335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7948296
• LogD (pH = 7.4): -0.7948604
• Log P: -0.7948292
• Molar Refractivity: 35.2988 cm^3
• Polarizability: 14.209708 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%