1-(2-bromobenzenesulfonyl)-2-methylpiperidine

• ChemBase ID: 301776
• Molecular Formular: C12H16BrNO2S
• Molecular Mass: 318.22994
• Monoisotopic Mass: 317.00851176
• SMILES: CC1CCCCN1S(=O)(=O)c1ccccc1Br
• Canonical SMILES: CC1CCCCN1S(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C12H16BrNO2S/c1-10-6-4-5-9-14(10)17(15,16)12-8-3-2-7-11(12)13/h2-3,7-8,10H,4-6,9H2,1H3
• InChIKey: IAMLGHHIDGPQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzenesulfonyl)-2-methylpiperidine
• IUPAC Traditional name: 1-(2-bromobenzenesulfonyl)-2-methylpiperidine
• Synonyms: 1-(2-Bromophenylsulfonyl)-2-methylpiperidine

Database IDs

• MDL Number: MFCD11729489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0623226
• LogD (pH = 7.4): 3.0623226
• Log P: 3.0623226
• Molar Refractivity: 72.1929 cm^3
• Polarizability: 28.747433 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• 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-P501A

Product Information

• Purity: 97%