(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane , CAS No.40230-73-7

CAS: 40230-73-7 Cat. No.: M951032 Peso molecular: 352.47 PubChem CID: 1483198

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)CCCS(=O)(=O)C2=CC=C(C=C2)C
• IUPAC Name: 1-methyl-4-[3-(4-methylphenyl)sulfonylpropylsulfonyl]benzene
• InChIKey: CLTWZERGIYDXHV-UHFFFAOYSA-N
• INCHI: 1S/C17H20O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)CCCS(=O)(=O)C2=CC=C(C=C2)C
• PubChem CID: 1483198
• Peso molecular: 352.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
• 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

Propiedades químicas y físicas

• Peso molecular: 352.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 352.08 Da
• Monoisotopic Mass: 352.08 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 501.000
• 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