(3-Chloro-quinoxalin-2-yl)-(toluene-4-sulfonyl)-acetonitrile - ≥95% , CAS No.121512-59-2

CAS: 121512-59-2 Cat. No.: C1356553 Peso molecular: 357.81 PubChem CID: 3350098

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)C(C#N)C2=NC3=CC=CC=C3N=C2Cl
• IUPAC Name: 2-(3-chloroquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
• InChIKey: OKSFNMZZGILCOI-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClN3O2S/c1-11-6-8-12(9-7-11)24(22,23)15(10-19)16-17(18)21-14-5-3-2-4-13(14)20-16/h2-9,15H,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(C#N)C2=NC3=CC=CC=C3N=C2Cl
• PubChem CID: 3350098
• Peso molecular: 357.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds Pyrazines Aryl chlorides Sulfones Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Tosyl compound - Benzenesulfonyl group - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrazine - Benzenoid - Sulfone - Sulfonyl - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Cyanide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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

Propiedades químicas y físicas

• Peso molecular: 357.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 357.034 Da
• Monoisotopic Mass: 357.034 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 589.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1