1-(4-chlorobenzenesulfonyl)-3,5-dimethylpiperidine

• ChemBase ID: 299148
• Molecular Formular: C13H18ClNO2S
• Molecular Mass: 287.80552
• Monoisotopic Mass: 287.0746775
• SMILES: CC1CC(CN(C1)S(=O)(=O)c1ccc(cc1)Cl)C
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H18ClNO2S/c1-10-7-11(2)9-15(8-10)18(16,17)13-5-3-12(14)4-6-13/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: GRJSHNJANCFLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-3,5-dimethylpiperidine
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)-3,5-dimethylpiperidine
• Synonyms: 1-(4-Chlorophenylsulfonyl)-3,5-dimethylpiperidine

Database IDs

• CAS Number: 5344-11-6
• MDL Number: MFCD00784303
• PubChem SID: 180684679
• PubChem CID: 2842536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2109852
• LogD (pH = 7.4): 3.2109852
• Log P: 3.2109852
• Molar Refractivity: 73.8993 cm^3
• Polarizability: 29.653362 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%