2-(4-Methoxyphenyl)sulfonylquinoxaline , CAS No.338394-62-0

CAS: 338394-62-0 Cat. No.: M935110 Molecular Weight: 300.34 PubChem CID: 4209634

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)C2=NC3=CC=CC=C3N=C2
• IUPAC Name: 2-(4-methoxyphenyl)sulfonylquinoxaline
• InChIKey: RGXQURWAQNHJPC-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O3S/c1-20-11-6-8-12(9-7-11)21(18,19)15-10-16-13-4-2-3-5-14(13)17-15/h2-10H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)C2=NC3=CC=CC=C3N=C2
• PubChem CID: 4209634
• Molecular Weight: 300.34

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 Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrazines Sulfones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrazine - Benzenoid - Heteroaromatic compound - Sulfone - Sulfonyl - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen 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: 300.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 300.057 Da
• Monoisotopic Mass: 300.057 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 440.000
• 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