1-(4-chlorobenzenesulfonyl)piperidin-4-one

• ChemBase ID: 42853
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(N1CCC(=O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClNO3S/c12-9-1-3-11(4-2-9)17(15,16)13-7-5-10(14)6-8-13/h1-4H,5-8H2
• InChIKey: MBFQWKZGVWXLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)piperidin-4-one
• Synonyms: 1-[(4-Chlorophenyl)sulfonyl]tetrahydro-4(1H)-pyridinone; 1-[(4-Chlorophenyl)sulphonyl]piperidin-4-one

Database IDs

• CAS Number: 156634-92-3
• MDL Number: MFCD04125155
• PubChem SID: 162047616
• PubChem CID: 3364429

CALCULATED PROPERTIES

• Acid pKa: 18.517174
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6136367
• LogD (pH = 7.4): 1.6136367
• Log P: 1.6136367
• Molar Refractivity: 65.2895 cm^3
• Polarizability: 26.111954 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%