1-(2-bromobenzenesulfonyl)piperidine

• ChemBase ID: 75641
• Molecular Formular: C11H14BrNO2S
• Molecular Mass: 304.20336
• Monoisotopic Mass: 302.99286169
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccccc1Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H14BrNO2S/c12-10-6-2-3-7-11(10)16(14,15)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: QVJWVAUVIDEPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(2-bromobenzenesulfonyl)piperidine
• Synonyms: 1-(2-Bromophenylsulfonyl)piperidine; 1-[(2-Bromophenyl)sulphonyl]piperidine

Database IDs

• CAS Number: 951883-98-0
• MDL Number: MFCD09800969
• PubChem SID: 162040559
• PubChem CID: 26370022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6457474
• LogD (pH = 7.4): 2.6457474
• Log P: 2.6457474
• Molar Refractivity: 67.7741 cm^3
• Polarizability: 26.929956 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%