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Tris(4-tert-butylphenyl)sulfonium triflate

PubChem CID
16216935
Structure
Tris(4-tert-butylphenyl)sulfonium triflate_small.png
Tris(4-tert-butylphenyl)sulfonium triflate_3D_Structure.png
Molecular Formula
Synonyms
  • 134708-14-8
  • Tris(4-tert-butylphenyl)sulfonium triflate
  • TRIS(4-TERT-BUTYLPHENYL)SULFONIUM
  • trifluoromethanesulfonate;tris(4-tert-butylphenyl)sulfanium
  • 220155-94-2
Molecular Weight
580.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-07-16
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tris(4-tert-butylphenyl)sulfonium triflate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

trifluoromethanesulfonate;tris(4-tert-butylphenyl)sulfanium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C30H39S.CHF3O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

HHMQUQRJNPTPAJ-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(C)(C)C1=CC=C(C=C1)[S+](C2=CC=C(C=C2)C(C)(C)C)C3=CC=C(C=C3)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C31H39F3O3S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

134708-14-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
580.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
580.22927194 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
580.22927194 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
66.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
596
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Classification

8.1 PFAS and Fluorinated Organic Compounds in PubChem

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Sulfonium, tris[4-(1,1-dimethylethyl)phenyl]-, 1,1,1-trifluoromethanesulfonate (1:1)
    https://commonchemistry.cas.org/detail?cas_rn=220155-94-2
  2. EPA DSSTox
    Tris(4-tert-butylphenyl)sulfanium trifluoromethanesulfonate
    https://comptox.epa.gov/dashboard/DTXSID30584186
  3. Wikidata
    Tris(4-tert-butylphenyl)sulfanium trifluoromethanesulfonate
    https://www.wikidata.org/wiki/Q82475818
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS