Dimethyl-2,4-dihydroxyphenylsulfonium triflate - ≥97% , CAS No.180787-54-6

CAS: 180787-54-6 Cat. No.: D349670 Molecular Weight: 320.3

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504769269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769269
• Canonical Smiles: C[S+](C)C1=C(C=C(C=C1)O)O.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: (2,4-dihydroxyphenyl)-dimethylsulfanium;trifluoromethanesulfonate
• InChIKey: IQJLWOZFOHQUIQ-UHFFFAOYSA-N
• INCHI: 1S/C8H10O2S.CHF3O3S/c1-11(2)8-4-3-6(9)5-7(8)10;2-1(3,4)8(5,6)7/h3-5H,1-2H3,(H-,9,10);(H,5,6,7)
• Isomeric SMILES: C[S+](C)C1=C(C=C(C=C1)O)O.C(F)(F)(F)S(=O)(=O)[O-]
• Molecular Weight: 320.3
• Reaxy-Rn: 37981727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37981727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: Trifluoromethanesulfonates 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Alkanesulfonic acid - Sulfonyl - Trihalomethane - Hydrocarbon derivative - Halomethane - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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

• Melt Point(°C): 129-131° C
• Molecular Weight: 320.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 320 Da
• Monoisotopic Mass: 320 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 272.000
• 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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