[5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol , CAS No.318469-34-0

CAS: 318469-34-0 Cat. No.: C989481 Peso molecular: 354.73 PubChem CID: 1478787

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=C(C(=N1)C(F)(F)F)CO)S(=O)(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• InChIKey: LBMPEPGKXYHIAZ-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClF3N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3
• Isómeros SMILES: CN1C(=C(C(=N1)C(F)(F)F)CO)S(=O)(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 1478787
• Peso molecular: 354.73

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Chlorobenzenes Aryl chlorides Sulfones Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Sulfone - Sulfonyl - Azacycle - Organoheterocyclic compound - Aromatic alcohol - Alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 354.730 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 354.005 Da
• Monoisotopic Mass: 354.005 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 489.000
• 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