(E)-2-phenylethene-1-sulfonamide

• ChemBase ID: 232955
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)N
• Canonical SMILES: NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C8H9NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6+
• InChIKey: SHPHBMZZXHFXDF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-phenylethene-1-sulfonamide
• IUPAC Traditional name: (E)-2-phenylethenesulfonamide
• Synonyms: 2-phenylethylenesulfonamide

Database IDs

• CAS Number: 4363-41-1
• MDL Number: MFCD00118353
• PubChem SID: 164288865
• PubChem CID: 5357731

CALCULATED PROPERTIES

• Acid pKa: 11.360357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8002368
• LogD (pH = 7.4): 0.80019516
• Log P: 0.8002373
• Molar Refractivity: 47.9924 cm^3
• Polarizability: 19.152678 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.79

Product Information

• Purity: 95%