N-(4-acetylphenyl)ethane-1-sulfonamide

• ChemBase ID: 270796
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)C)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H13NO3S/c1-3-15(13,14)11-10-6-4-9(5-7-10)8(2)12/h4-7,11H,3H2,1-2H3
• InChIKey: CKEWVNFPYIPXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-acetylphenyl)ethanesulfonamide
• Synonyms: N-(4-acetylphenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD01328211
• PubChem SID: 164326706
• PubChem CID: 1219330

CALCULATED PROPERTIES

• Acid pKa: 9.112264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41293573
• LogD (pH = 7.4): 0.4056459
• Log P: 0.4130297
• Molar Refractivity: 58.0164 cm^3
• Polarizability: 23.075882 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%