2-(benzenesulfonyl)-N,N-diethylacetamide

• ChemBase ID: 113076
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S(=O)(=O)(CC(=O)N(CC)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)CS(=O)(=O)c1ccccc1)CC
• InChI: InChI=1S/C12H17NO3S/c1-3-13(4-2)12(14)10-17(15,16)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
• InChIKey: KEAACMAWBWZGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-N,N-diethylacetamide
• IUPAC Traditional name: 2-(benzenesulfonyl)-N,N-diethylacetamide
• Synonyms: 2-(benzenesulfonyl)-N,N-diethylacetamide

Database IDs

• CAS Number: 163019-28-1
• PubChem SID: 162097688
• PubChem CID: 10332604

CALCULATED PROPERTIES

• Acid pKa: 9.19242
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1020427
• LogD (pH = 7.4): 1.095192
• Log P: 1.1021308
• Molar Refractivity: 67.01 cm^3
• Polarizability: 26.735748 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%