3-Methylisoxazol-5-YL trifluoromethanesulfonate - ≥95% , CAS No.1363210-15-4

CAS: 1363210-15-4 Cat. No.: M982764 Molecular Weight: 231.150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NOC(=C1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
• InChIKey: DPAKBTVUDKNQAG-UHFFFAOYSA-N
• INCHI: 1S/C5H4F3NO4S/c1-3-2-4(12-9-3)13-14(10,11)5(6,7)8/h2H,1H3
• Molecular Weight: 231.150

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 Isoxazoles Heteroaromatic compounds Trihalomethanes Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethanesulfonate - Sulfonic acid ester - Organosulfonic acid ester - Azole - Isoxazole - Methanesulfonate - Heteroaromatic compound - Sulfonyl - Trihalomethane - Oxacycle - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 231.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 230.981 Da
• Monoisotopic Mass: 230.981 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 295.000
• 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