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2,4,6-Trimethylpyridinium trifluoromethanesulfonate

PubChem CID
10945542
Structure
2,4,6-Trimethylpyridinium trifluoromethanesulfonate_small.png
2,4,6-Trimethylpyridinium trifluoromethanesulfonate__Crystal_Structure.png
Molecular Formula
Synonyms
  • 2,4,6-trimethylpyridinium trifluoromethanesulfonate
  • SCHEMBL4021424
  • YGPXKCAQZYLASU-UHFFFAOYSA-N
Molecular Weight
271.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,4,6-Trimethylpyridinium trifluoromethanesulfonate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Ohta, Reiya; Matsumoto, Nao; Ueyama, Yoshifumi; Kuboki, Yuichi; Aoyama, Hiroshi; Murai, Kenichi; Arisawa, Mitsuhiro; Maegawa, Tomohiro; Fujioka, Hiromichi. Highly Discriminative and Chemoselective Deprotection/Transformations of Acetals with the Combination of Trialkylsilyl Triflate/2,4,6-Collidine.. The Journal of organic chemistry 2018;83(12):6432-6443. DOI: 10.1021/acs.joc.8b00675
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
C 1 2/c 1
Hall space group symbol
-C 2yc
Space group number
15
a
17.1050 Å
b
8.9423 Å
c
16.1115 Å
α
90.0000 °
β
95.622 °
γ
90.0000 °
Z
8
Z'
1
Residual factor
0.1708
Component
1 x Cc1cc(C)[nH+]c(c1)C (2,4,6-Trimethylpyridinium)
Component
1 x FC(S(=O)(=O)[O-])(F)F (Trifluoromethanesulfonate)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

trifluoromethanesulfonate;2,4,6-trimethylpyridin-1-ium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C8H11N.CHF3O3S/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

YGPXKCAQZYLASU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=[NH+]C(=C1)C)C.C(F)(F)(F)S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H12F3NO3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
271.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
271.04899890 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
271.04899890 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
79.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
225
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

5 Literature

5.1 Consolidated References

5.2 Springer Nature References

5.3 Chemical Co-Occurrences in Literature

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS