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

CAS: 53893-42-8 Cat. No.: G940847 Summenformel: C₁₆H₁₈O₄S₂ Molekulargewicht: 338.44 PubChem CID: 3524386

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

C1=CC=C(C=C1)S(=O)(=O)CCCCS(=O)(=O)C2=CC=CC=C2

PubChem CID

3524386

Molekulargewicht

338.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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