N-(prop-2-yn-1-yl)ethane-1-sulfonamide

• ChemBase ID: 245128
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: S(=O)(=O)(NCC#C)CC
• Canonical SMILES: CCS(=O)(=O)NCC#C
• InChI: InChI=1S/C5H9NO2S/c1-3-5-6-9(7,8)4-2/h1,6H,4-5H2,2H3
• InChIKey: KMLHBTGILXWYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(prop-2-yn-1-yl)ethanesulfonamide
• Synonyms: N-(prop-2-yn-1-yl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD14638376
• PubChem SID: 164301038
• PubChem CID: 54208581

CALCULATED PROPERTIES

• Acid pKa: 11.998467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57449335
• LogD (pH = 7.4): -0.57450294
• Log P: -0.5744932
• Molar Refractivity: 35.4162 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): 0.261

Product Information

• Purity: 95%