1-(3-(((4-Chlorophenyl)sulfonyl)methyl)-4-nitrophenyl)-1-ethanone , CAS No.338956-24-4

CAS: 338956-24-4 Cat. No.: C973821 Molecular Weight: 353.78 PubChem CID: 1479237

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])CS(=O)(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 1-[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]ethanone
• InChIKey: BQLSMVLABMAFQB-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClNO5S/c1-10(18)11-2-7-15(17(19)20)12(8-11)9-23(21,22)14-5-3-13(16)4-6-14/h2-8H,9H2,1H3
• Isomeric SMILES: CC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])CS(=O)(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 1479237
• Molecular Weight: 353.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzenesulfonyl compounds Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 353.800 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 353.012 Da
• Monoisotopic Mass: 353.012 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 545.000
• 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