(4-Methylphenyl)[2-nitro-4-(trifluoromethyl)phenyl]dioxo-lambda~6~-sulfane , CAS No.127291-63-8

CAS: 127291-63-8 Cat. No.: M1241742 Peso molecular: 345.29 PubChem CID: 2819983

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene
• InChIKey: HXPDJPMIFPTJCP-UHFFFAOYSA-N
• INCHI: 1S/C14H10F3NO4S/c1-9-2-5-11(6-3-9)23(21,22)13-7-4-10(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 2819983
• Peso molecular: 345.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Tosyl compounds Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Trifluoromethylbenzene - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Toluene - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Alkyl halide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 345.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 345.028 Da
• Monoisotopic Mass: 345.028 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 530.000
• 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