4-(((3-Fluorophenyl)sulfonyl)methyl)piperidine hydrochloride , CAS No.1417793-33-9

CAS: 1417793-33-9 Cat. No.: F1026138 Molecular Weight: 293.79 PubChem CID: 71303078

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNCCC1CS(=O)(=O)C2=CC=CC(=C2)F.Cl
• IUPAC Name: 4-[(3-fluorophenyl)sulfonylmethyl]piperidine;hydrochloride
• InChIKey: KHVMPAUPXBJNLL-UHFFFAOYSA-N
• INCHI: 1S/C12H16FNO2S.ClH/c13-11-2-1-3-12(8-11)17(15,16)9-10-4-6-14-7-5-10;/h1-3,8,10,14H,4-7,9H2;1H
• Isomeric SMILES: C1CNCCC1CS(=O)(=O)C2=CC=CC(=C2)F.Cl
• PubChem CID: 71303078
• Molecular Weight: 293.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Fluorobenzenes Piperidines Aryl fluorides Sulfones Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - Sulfone - Sulfonyl - Azacycle - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

Chemical and Physical Properties

• Molecular Weight: 293.790 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 293.065 Da
• Monoisotopic Mass: 293.065 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 333.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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