(3-Chloroquinoxalin-2-yl)(phenylsulfonyl)acetonitrile - ≥95% , CAS No.121512-58-1

CAS: 121512-58-1 Cat. No.: C1358220 Molecular Weight: 343.8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)C(C#N)C2=NC3=CC=CC=C3N=C2Cl
• IUPAC Name: 2-(benzenesulfonyl)-2-(3-chloroquinoxalin-2-yl)acetonitrile
• InChIKey: XDUDZMHWULSAEP-UHFFFAOYSA-N
• INCHI: 1S/C16H10ClN3O2S/c17-16-15(19-12-8-4-5-9-13(12)20-16)14(10-18)23(21,22)11-6-2-1-3-7-11/h1-9,14H
• Molecular Weight: 343.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Benzenesulfonyl compounds Pyrazines Aryl chlorides Sulfones Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzenesulfonyl group - 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 - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 343.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 343.018 Da
• Monoisotopic Mass: 343.018 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 562.000
• 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