(E)-N-butyl-2-phenylethene-1-sulfonamide

• ChemBase ID: 250944
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C12H17NO2S/c1-2-3-10-13-16(14,15)11-9-12-7-5-4-6-8-12/h4-9,11,13H,2-3,10H2,1H3/b11-9+
• InChIKey: PZDKTCRAXMQZTK-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00862973
• PubChem SID: 164306854
• PubChem CID: 2442127

CALCULATED PROPERTIES

• Acid pKa: 11.292579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3478117
• LogD (pH = 7.4): 2.347763
• Log P: 2.3478124
• Molar Refractivity: 66.7627 cm^3
• Polarizability: 26.513361 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.992

Product Information

• Purity: 95%