2-(4-Chlorophenyl)-2-oxoethyl 4-{[(2-furylmethyl)amino]sulfonyl}benzoate , CAS No.324774-20-1

CAS: 324774-20-1 Cat. No.: C983265 Molecular Weight: 433.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)CNS(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
• InChIKey: GEGAAKBDWPKDFI-UHFFFAOYSA-N
• INCHI: 1S/C20H16ClNO6S/c21-16-7-3-14(4-8-16)19(23)13-28-20(24)15-5-9-18(10-6-15)29(25,26)22-12-17-2-1-11-27-17/h1-11,22H,12-13H2
• Molecular Weight: 433.900

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: Benzenesulfonamides Benzoic acid esters Benzenesulfonyl compounds Aryl alkyl ketones Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Furans Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzenesulfonamide - Benzoate ester - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Furan - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Aromatic heteromonocyclic 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: 433.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 433.039 Da
• Monoisotopic Mass: 433.039 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 663.000
• 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