1-methyl-1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate - ≥97% , CAS No.180692-27-7

CAS: 180692-27-7 Cat. No.: M175146 Molecular Weight: 245.22 EC Number: 870-878-5

GRADE & PURITY ≥97%

Synonyms

Trifluoromethylsulfonic acid 1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl ester | (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate | Methanesulfonic acid, 1,1,1-trifluoro-, 1,2,3,6-tetrahydro-1-methyl-4-pyridinyl ester | SY108792 | trifluoro-m

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Trifluoromethylsulfonic acid 1-methyl-1, 2, 3, 6-tetrahydro-pyridin-4-yl ester | (1-methyl-3, 6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate | Methanesulfonic acid, 1, 1, 1-trifluoro-, 1, 2, 3, 6-tetrahydro-1-methyl-4-pyridinyl ester | SY108792 | trifluoro-m

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CCC(=CC1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
• InChIKey: VLJCJEJRGHGDMQ-UHFFFAOYSA-N
• INCHI: 1S/C7H10F3NO3S/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10/h2H,3-5H2,1H3
• Isomeric SMILES: CN1CCC(=CC1)OS(=O)(=O)C(F)(F)F
• Molecular Weight: 245.22
• Reaxy-Rn: 8547923
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8547923&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 Hydropyridines Sulfonyls Methanesulfonates Trihalomethanes Trialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Trifluoromethanesulfonate - Hydropyridine - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Sulfonyl - Trihalomethane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - 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: 245.220 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 245.033 Da
• Monoisotopic Mass: 245.033 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 355.000
• 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