4-acetyl-N-(prop-2-en-1-yl)benzene-1-sulfonamide

• ChemBase ID: 234529
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H13NO3S/c1-3-8-12-16(14,15)11-6-4-10(5-7-11)9(2)13/h3-7,12H,1,8H2,2H3
• InChIKey: VDOBFGQBKQQCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: 4-acetyl-N-allylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06337024
• PubChem SID: 164290439
• PubChem CID: 2120292

CALCULATED PROPERTIES

• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.838823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0918324
• LogD (pH = 7.4): 1.0904521
• Log P: 1.09185
• Molar Refractivity: 62.6781 cm^3
• Polarizability: 24.633457 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%