3-[(4-Chlorobenzyl)sulfonyl]-4,6-dimethyl-2-pyridinol - ≥90% , CAS No.478245-37-3

CAS: 478245-37-3 Cat. No.: C973853 Molecular Weight: 311.79 PubChem CID: 1488734

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=O)N1)S(=O)(=O)CC2=CC=C(C=C2)Cl)C
• IUPAC Name: 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one
• InChIKey: GQIBOJVYQDEUDJ-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClNO3S/c1-9-7-10(2)16-14(17)13(9)20(18,19)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
• Isomeric SMILES: CC1=CC(=C(C(=O)N1)S(=O)(=O)CC2=CC=C(C=C2)Cl)C
• PubChem CID: 1488734
• Molecular Weight: 311.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Methylpyridines Dihydropyridines Chlorobenzenes Aryl chlorides Sulfones Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Methylpyridine - Dihydropyridine - Halobenzene - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Sulfone - Sulfonyl - Lactam - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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: 311.800 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 311.038 Da
• Monoisotopic Mass: 311.038 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 564.000
• 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