2-Ethylbutane-1-sulfonyl fluoride , CAS No.1311318-07-6

CAS: 1311318-07-6 Cat. No.: E958023 Fórmula: C₆H₁₃FO₂S Peso molecular: 168.230 Número CE: 155-367-0

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CCC(CC)CS(=O)(=O)F

IUPAC Name

2-ethylbutane-1-sulfonyl fluoride

InChIKey

NCUJMOAHSHSWCA-UHFFFAOYSA-N

INCHI

1S/C6H13FO2S/c1-3-6(4-2)5-10(7,8)9/h6H,3-5H2,1-2H3

Peso molecular

168.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Classe Sulfonyl halides
      • Subclass Sulfonyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: Sulfonyl halides
• Subclass: Sulfonyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyl fluorides
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfonyl - Sulfonyl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sulfonyl fluorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a fluorine 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

Propriedades químicas e físicas

• Peso molecular: 168.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 168.062 Da
• Monoisotopic Mass: 168.062 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 165.000
• 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