2-Oxo-2-phenylethyl 3-((4-nitrobenzyl)thio)propanoate , CAS No.304475-11-4

CAS: 304475-11-4 Cat. No.: O949112 Molecular Weight: 359.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)COC(=O)CCSCC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate
• InChIKey: LXJPSKOBFDBSGH-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO5S/c20-17(15-4-2-1-3-5-15)12-24-18(21)10-11-25-13-14-6-8-16(9-7-14)19(22)23/h1-9H,10-13H2
• Molecular Weight: 359.400

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: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Alpha-acyloxy ketones Carboxylic acid esters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Dialkylthioethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Alpha-acyloxy ketone - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic 1,3-dipolar compound - Dialkylthioether - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen 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: 359.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 359.083 Da
• Monoisotopic Mass: 359.083 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 451.000
• 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