2F-417S - ≥97% , CAS No.321533-90-8

CAS: 321533-90-8 Cat. No.: F1053919 Molecular Weight: 334.75 PubChem CID: 2773471

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=N1)C(F)(F)F)C=O)SCC2=CC=CC=C2Cl
• IUPAC Name: 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• InChIKey: ZBYWFEYHWDELQE-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3
• Isomeric SMILES: CN1C(=C(C(=N1)C(F)(F)F)C=O)SCC2=CC=CC=C2Cl
• PubChem CID: 2773471
• Molecular Weight: 334.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Aryl-aldehydes Chlorobenzenes Vinylogous thioesters Aryl chlorides Vinylogous amides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Chlorobenzene - Halobenzene - Aryl-aldehyde - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous thioester - Vinylogous amide - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Alkyl fluoride - Organopnictogen compound - Aldehyde - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 334.740 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 334.015 Da
• Monoisotopic Mass: 334.015 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• 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