1-(3-bromobenzenesulfonyl)-3-methylpiperidine

• ChemBase ID: 301667
• Molecular Formular: C12H16BrNO2S
• Molecular Mass: 318.22994
• Monoisotopic Mass: 317.00851176
• SMILES: CC1CCCN(C1)S(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C12H16BrNO2S/c1-10-4-3-7-14(9-10)17(15,16)12-6-2-5-11(13)8-12/h2,5-6,8,10H,3-4,7,9H2,1H3
• InChIKey: HSTNTCWEPAFVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobenzenesulfonyl)-3-methylpiperidine
• IUPAC Traditional name: 1-(3-bromobenzenesulfonyl)-3-methylpiperidine
• Synonyms: 1-(3-Bromophenylsulfonyl)-3-methylpiperidine

Database IDs

• MDL Number: MFCD12515196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0107203
• LogD (pH = 7.4): 3.0107203
• Log P: 3.0107203
• Molar Refractivity: 72.2457 cm^3
• Polarizability: 28.742561 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-P501

Product Information

• Purity: 97%