1-Cyclohexenyl trifluoromethanesulfonate - ≥97% , CAS No.28075-50-5

CAS: 28075-50-5 Cat. No.: C169240 Molecular Weight: 230.2

GRADE & PURITY ≥97%

Synonyms

cyclohex-1-en-1-yl trifluoromethanesulfonate | trifluoro-methanesulfonic acid 1-cyclohexenyl ester | (cyclohexen-1-yl)trifluoromethyl sulfonate | cyclohex-1-en-1-yltrifluoromethanesulfonate | AKOS015916119 | Methanesulfonic acid, trifluoro-, 1-cyclohexen-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

cyclohex-1-en-1-yl trifluoromethanesulfonate | trifluoro-methanesulfonic acid 1-cyclohexenyl ester | (cyclohexen-1-yl)trifluoromethyl sulfonate | cyclohex-1-en-1-yltrifluoromethanesulfonate | AKOS015916119 | Methanesulfonic acid, trifluoro-, 1-cyclohexen-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC(=CC1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: cyclohexen-1-yl trifluoromethanesulfonate
• InChIKey: WVSCRRLWRRANJY-UHFFFAOYSA-N
• INCHI: 1S/C7H9F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h4H,1-3,5H2
• Isomeric SMILES: C1CCC(=CC1)OS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 230.2
• Reaxy-Rn: 1971463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1971463&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Trifluoromethanesulfonate - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Sulfonyl - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 159.8 °F
• Flash Point(°C): 71 °C
• Molecular Weight: 230.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 230.022 Da
• Monoisotopic Mass: 230.022 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 323.000
• 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