Mls003170995 , CAS No.58881-57-5

CAS: 58881-57-5 Cat. No.: M959989 Formula: C₁₆H₁₂N₂O₆S Peso molecolare: 360.300

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC=C1C(=O)CSCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1-(4-nitrophenyl)-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethanone
• InChIKey: BHHMLQUXGPIROU-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O6S/c19-15(11-1-5-13(6-2-11)17(21)22)9-25-10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8H,9-10H2
• Peso molecolare: 360.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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 Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylthioethers Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Thioether - Sulfenyl compound - Dialkylthioether - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 360.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 360.042 Da
• Monoisotopic Mass: 360.042 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 468.000
• 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