1-(2-nitrobenzenesulfonyl)piperidine

• ChemBase ID: 292763
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: [O-][N+](=O)c1c(cccc1)S(=O)(=O)N1CCCCC1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H14N2O4S/c14-13(15)10-6-2-3-7-11(10)18(16,17)12-8-4-1-5-9-12/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: AACRWZVDRSTLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(2-nitrobenzenesulfonyl)piperidine
• Synonyms: 1-((2-Nitrophenyl)sulfonyl)piperidine; 1-(2-Nitrophenylsulfonyl)piperidine

Database IDs

• CAS Number: 314283-05-1
• MDL Number: MFCD00514602
• PubChem SID: 180678294
• PubChem CID: 796971

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: 67.476 cm^3
• Polarizability: 26.034452 Å^3
• Polar Surface Area: 83.2 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: 95+%; 97%