1-(4-methoxybenzenesulfonyl)piperidin-4-one

• ChemBase ID: 262683
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1CCC(=O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C12H15NO4S/c1-17-11-2-4-12(5-3-11)18(15,16)13-8-6-10(14)7-9-13/h2-5H,6-9H2,1H3
• InChIKey: NZTXTKFAUBNPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)piperidin-4-one
• Synonyms: 1-[(4-methoxybenzene)sulfonyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09869927
• PubChem SID: 164318593
• PubChem CID: 22395369

CALCULATED PROPERTIES

• Acid pKa: 18.517174
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8519208
• LogD (pH = 7.4): 0.8519208
• Log P: 0.8519208
• Molar Refractivity: 66.9479 cm^3
• Polarizability: 26.726166 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.389

Product Information

• Purity: 95%