6G-434S , CAS No.53893-42-8

CAS: 53893-42-8 Cat. No.: G940847 Formula: C₁₆H₁₈O₄S₂ Peso molecolare: 338.44 PubChem CID: 3524386

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)S(=O)(=O)CCCCS(=O)(=O)C2=CC=CC=C2
• IUPAC Name: 4-(benzenesulfonyl)butylsulfonylbenzene
• InChIKey: KMRBBAKYUGONDA-UHFFFAOYSA-N
• INCHI: 1S/C16H18O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
• Isomeri SMILES: C1=CC=C(C=C1)S(=O)(=O)CCCCS(=O)(=O)C2=CC=CC=C2
• PubChem CID: 3524386
• Peso molecolare: 338.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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: 338.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 338.065 Da
• Monoisotopic Mass: 338.065 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 463.000
• 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