1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine , CAS No.612043-65-9

CAS: 612043-65-9 Cat. No.: C960308 Molecular Weight: 313.720

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
• InChIKey: JVGSEVZDIMISRV-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClF3NO2S/c12-10-4-3-8(7-9(10)11(13,14)15)19(17,18)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2
• Molecular Weight: 313.720

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Sulfonyls Pyrrolidines Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 313.720 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 313.015 Da
• Monoisotopic Mass: 313.015 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 415.000
• 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: 1