3-(3-(Methylsulfonyl)Phenyl)Piperidine - ≥95% , CAS No.160866-61-5

CAS: 160866-61-5 Cat. No.: P692243 Peso molecular: 239.34 PubChem CID: 10890006

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 1.3

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)C1=CC=CC(=C1)C2CCCNC2
• IUPAC Name: 3-(3-methylsulfonylphenyl)piperidine
• InChIKey: KMVLMAUQHRUFDO-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO2S/c1-16(14,15)12-6-2-4-10(8-12)11-5-3-7-13-9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3
• Isómeros SMILES: CS(=O)(=O)C1=CC=CC(=C1)C2CCCNC2
• PubChem CID: 10890006
• Peso molecular: 239.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Benzenesulfonyl compounds Aralkylamines Sulfones Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzenesulfonyl group - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Sulfone - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 239.340 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.098 Da
• Monoisotopic Mass: 239.098 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1