2-(4-fluorophenyl)ethene-1-sulfonamide

• ChemBase ID: 286050
• Molecular Formular: C8H8FNO2S
• Molecular Mass: 201.2180232
• Monoisotopic Mass: 201.02597772
• SMILES: S(=O)(=O)(/C=C/c1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)/C=C/S(=O)(=O)N
• InChI: InChI=1S/C8H8FNO2S/c9-8-3-1-7(2-4-8)5-6-13(10,11)12/h1-6H,(H2,10,11,12)
• InChIKey: MGTWJCHMMFWKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)ethene-1-sulfonamide
• IUPAC Traditional name: 2-(4-fluorophenyl)ethenesulfonamide
• Synonyms: 2-(4-fluorophenyl)ethene-1-sulfonamide

Database IDs

• MDL Number: MFCD12192948
• PubChem SID: 180671581
• PubChem CID: 22750880

CALCULATED PROPERTIES

• Acid pKa: 11.339407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9429387
• LogD (pH = 7.4): 0.94289505
• Log P: 0.9429393
• Molar Refractivity: 48.2088 cm^3
• Polarizability: 18.880087 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%