4-ethynylbenzene-1-sulfonamide

• ChemBase ID: 293773
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: O=S(=O)(c1ccc(C#C)cc1)N
• Canonical SMILES: C#Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11)
• InChIKey: OQPUCENNUFNCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-ethynylbenzenesulfonamide
• Synonyms: 4-Ethynylbenzenesulfonamide

Database IDs

• CAS Number: 1788-08-5
• PubChem SID: 180679304
• PubChem CID: 44457221

CALCULATED PROPERTIES

• Acid pKa: 10.383013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73010683
• LogD (pH = 7.4): 0.729712
• Log P: 0.7301119
• Molar Refractivity: 43.3882 cm^3
• Polarizability: 18.191313 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%