3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate - ≥97% , CAS No.188975-30-6

CAS: 188975-30-6 Cat. No.: D175329 Molecular Weight: 232.17 EC Number: 690-684-2

GRADE & PURITY ≥97%

Synonyms

MFCD09997709 | C6H7F3O4S | SY097510 | 3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate | 3,6-Dihydro-2H-pyran-4-yl trifluoro-methanesulfonate | 3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonic acid ester | AS-43198 | FT-0766176 | BCP21757 | SCHEMBL67

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

MFCD09997709 | C6H7F3O4S | SY097510 | 3, 6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate | 3, 6-Dihydro-2H-pyran-4-yl trifluoro-methanesulfonate | 3, 6-dihydro-2H-pyran-4-yl trifluoromethanesulfonic acid ester | AS-43198 | FT-0766176 | BCP21757 | SCHEMBL67

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCC=C1OS(=O)(=O)C(F)(F)F
• IUPAC Name: 3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate
• InChIKey: QXCAHEXKUMUTRF-UHFFFAOYSA-N
• INCHI: 1S/C6H7F3O4S/c7-6(8,9)14(10,11)13-5-1-3-12-4-2-5/h1H,2-4H2
• Isomeric SMILES: C1COCC=C1OS(=O)(=O)C(F)(F)F
• Molecular Weight: 232.17
• Reaxy-Rn: 8546423
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8546423&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 Pyrans Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Oxacyclic compounds Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Trifluoromethanesulfonate - Pyran - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Sulfonyl - Trihalomethane - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Halomethane - Aliphatic 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: 232.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 232.002 Da
• Monoisotopic Mass: 232.002 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 324.000
• 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