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

• ChemBase ID: 263180
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: S(=O)(=O)(c1ccccc1)NCC#C
• Canonical SMILES: C#CCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H9NO2S/c1-2-8-10-13(11,12)9-6-4-3-5-7-9/h1,3-7,10H,8H2
• InChIKey: UBKNDYQTOPYHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00510807
• PubChem SID: 164319090
• PubChem CID: 11287036

CALCULATED PROPERTIES

• Acid pKa: 10.145545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.031027
• LogD (pH = 7.4): 1.0303451
• Log P: 1.0310357
• Molar Refractivity: 50.6928 cm^3
• Polarizability: 20.036306 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%