1-(4-nitrobenzenesulfonyl)piperidine

• ChemBase ID: 87041
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C11H14N2O4S/c14-13(15)10-4-6-11(7-5-10)18(16,17)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2
• InChIKey: XDPAFNJUKBYWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)piperidine
• Synonyms: 1-[(4-nitrophenyl)sulphonyl]piperidine; 1-((4-Nitrophenyl)sulfonyl)piperidine; 1-(4-Nitrophenylsulfonyl)piperidine

Database IDs

• CAS Number: 64268-93-5
• MDL Number: MFCD00276970
• PubChem SID: 162074157
• PubChem CID: 723624

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.816979
• LogD (pH = 7.4): 1.816979
• Log P: 1.816979
• Molar Refractivity: 66.4718 cm^3
• Polarizability: 26.030136 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%