1-(3-nitrobenzenesulfonyl)piperidine

• ChemBase ID: 292764
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)N1CCCCC1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H14N2O4S/c14-13(15)10-5-4-6-11(9-10)18(16,17)12-7-2-1-3-8-12/h4-6,9H,1-3,7-8H2
• InChIKey: BZBNTCYTNHCSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(3-nitrobenzenesulfonyl)piperidine
• Synonyms: 1-((3-Nitrophenyl)sulfonyl)piperidine; 1-(3-NITROPHENYLSULFONYL)PIPERIDINE; 1-(3-Nitrophenylsulfonyl)piperidine

Database IDs

• CAS Number: 91619-31-7
• MDL Number: MFCD00625662
• PubChem SID: 180678295
• PubChem CID: 300664

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: 26.029797 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: 95+%; 97%; 98%