AG-G-77560 - ≥95% , CAS No.70962-62-8

CAS: 70962-62-8 Cat. No.: A1325968 Formula: C₂₄H₁₇F₃O₄S Peso molecolare: 458.45 Numero EC: 670-982-9 PubChem CID: 2778031

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)C2=CC(=[O+]C(=C2)C3=CC=CC=C3)C4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: trifluoromethanesulfonate;2,4,6-triphenylpyrylium
• InChIKey: YLZGGQOWTSBLMX-UHFFFAOYSA-M
• INCHI: 1S/C23H17O.CHF3O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
• Isomeri SMILES: C1=CC=C(C=C1)C2=CC(=[O+]C(=C2)C3=CC=CC=C3)C4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 2778031
• Peso molecolare: 458.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Benzene and substituted derivatives Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Trihalomethanes Oxacyclic compounds Organooxygen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Monocyclic benzene moiety - Benzenoid - Methanesulfonate - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Trihalomethane - Oxacycle - Organoheterocyclic compound - Alkyl fluoride - Organic salt - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 248-250
• Peso molecolare: 458.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 458.08 Da
• Monoisotopic Mass: 458.08 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 479.000
• 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: 2

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