5-(3-chloro-2-thienyl)-1-[(trifluoromethyl)sulfonyl]-1H-pyrazole , CAS No.318951-83-6

CAS: 318951-83-6 Cat. No.: C1263168 Molecular Weight: 316.71 PubChem CID: 1484055

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1Cl)C2=CC=NN2S(=O)(=O)C(F)(F)F
• IUPAC Name: 5-(3-chlorothiophen-2-yl)-1-(trifluoromethylsulfonyl)pyrazole
• InChIKey: ZUUHYKBOSHYXBZ-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClF3N2O2S2/c9-5-2-4-17-7(5)6-1-3-13-14(6)18(15,16)8(10,11)12/h1-4H
• Isomeric SMILES: C1=CSC(=C1Cl)C2=CC=NN2S(=O)(=O)C(F)(F)F
• PubChem CID: 1484055
• Molecular Weight: 316.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Thiophenes Sulfonyls Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Azole - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Thiophene - Trihalomethane - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional 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: 316.700 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 315.935 Da
• Monoisotopic Mass: 315.935 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 412.000
• 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