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

• ChemBase ID: 242538
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H13NO3S/c1-3-7-12-16(14,15)11-6-4-5-10(8-11)9(2)13/h3-6,8,12H,1,7H2,2H3
• InChIKey: SJKIAUQBRDYTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-acetyl-N-(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: 3-acetyl-N-allylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06371667
• PubChem SID: 164298448
• PubChem CID: 2458791

CALCULATED PROPERTIES

• Acid pKa: 9.91321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0918351
• LogD (pH = 7.4): 1.0906717
• Log P: 1.09185
• Molar Refractivity: 62.6781 cm^3
• Polarizability: 24.632957 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%