1-(4-nitrobenzenesulfonyl)piperidin-4-one

• ChemBase ID: 42852
• Molecular Formular: C11H12N2O5S
• Molecular Mass: 284.28838
• Monoisotopic Mass: 284.04669249
• SMILES: c1cc(ccc1S(=O)(=O)N1CCC(=O)CC1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5S/c14-10-5-7-12(8-6-10)19(17,18)11-3-1-9(2-4-11)13(15)16/h1-4H,5-8H2
• InChIKey: BXFUYAKJRYAMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924869-20-5
• MDL Number: MFCD08689704
• PubChem SID: 162047615
• PubChem CID: 18526138

CALCULATED PROPERTIES

• Acid pKa: 18.517174
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.94957626
• LogD (pH = 7.4): 0.94957626
• Log P: 0.94957626
• Molar Refractivity: 67.8094 cm^3
• Polarizability: 26.175308 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

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

Product Information

• Purity: >95%