(4-Iodophenyl)diphenylsulfonium triflate - ≥95% , CAS No.255056-46-3

CAS: 255056-46-3 Cat. No.: I169069 Molecular Weight: 538.34 EC Number: 622-012-0 PubChem CID: 16213840

GRADE & PURITY ≥95%

Synonyms

(4-Iodophenyl)diphenylsulfonium triflate|255056-46-3|(4-iodophenyl)-diphenylsulfanium;trifluoromethanesulfonate|SCHEMBL51548|(4-Iodophenyl)diphenylsulfonium trifluoromethanesulfonate|DTXSID40584137|WHQDLCHSPLKATA-UHFFFAOYSA-M|WHQDLCHSPLKATA-UHFFFAOYSA-N|M

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4-Iodophenyl)diphenylsulfonium triflate | 255056-46-3 | (4-iodophenyl)-diphenylsulfanium;trifluoromethanesulfonate | SCHEMBL51548 | (4-Iodophenyl)diphenylsulfonium trifluoromethanesulfonate | DTXSID40584137 | WHQDLCHSPLKATA-UHFFFAOYSA-M | WHQDLCHSPLKATA-UHFFFAOYSA-N | M

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=C(C=C3)I.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: (4-iodophenyl)-diphenylsulfanium;trifluoromethanesulfonate
• InChIKey: WHQDLCHSPLKATA-UHFFFAOYSA-M
• INCHI: 1S/C18H14IS.CHF3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=C(C=C3)I.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 16213840
• Molecular Weight: 538.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Aryl iodides Organosulfur compounds Organoiodides Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Iodobenzene - Aryl iodide - Aryl halide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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): 155-160 °C
• Molecular Weight: 538.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 537.938 Da
• Monoisotopic Mass: 537.938 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 400.000
• 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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