1-(4-methylbenzenesulfonyl)piperidin-4-one

• ChemBase ID: 285668
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: S(=O)(=O)(N1CCC(=O)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13/h2-5H,6-9H2,1H3
• InChIKey: PCEBUFJFSAZGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218704
• PubChem SID: 180671199
• PubChem CID: 560957

CALCULATED PROPERTIES

• Acid pKa: 18.517174
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5230135
• LogD (pH = 7.4): 1.5230135
• Log P: 1.5230135
• Molar Refractivity: 65.5259 cm^3
• Polarizability: 25.941011 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%