(4-tert-Butylphenyl)diphenylsulfonium triflate - ≥97% , CAS No.145612-66-4

CAS: 145612-66-4 Cat. No.: I167340 Molecular Weight: 468.55 EC Number: 623-889-2

GRADE & PURITY ≥97%

Synonyms

145612-66-4|(4-tert-Butylphenyl)diphenylsulfonium triflate|Sulfonium, [4-(1,1-dimethylethyl)phenyl]diphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)|(4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate|(4-(tert-Butyl)phenyl)diphenylsulfonium tr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

145612-66-4 | (4-tert-Butylphenyl)diphenylsulfonium triflate | Sulfonium, [4-(1, 1-dimethylethyl)phenyl]diphenyl-, 1, 1, 1-trifluoromethanesulfonate (1:1) | (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate | (4-(tert-Butyl)phenyl)diphenylsulfonium tr

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762113
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762113
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
• InChIKey: RLAWXWSZTKMPQQ-UHFFFAOYSA-M
• INCHI: 1S/C22H23S.CHF3O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]
• Molecular Weight: 468.55
• Reaxy-Rn: 11522770
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11522770&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Organosulfur compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenylpropane - Hydrocarbon derivative - Organic salt - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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): 114~117 °C
• Molecular Weight: 468.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 468.104 Da
• Monoisotopic Mass: 468.104 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 462.000
• 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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