trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate

C13H15F6NO5S — CID 161187142

IUPACtrifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate
SMILESO=C(OC1=CC(F)[N+](F)(F)C=C1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H15F3NO2.CHF3O3S/c13-11-8-10(6-7-16(11,14)15)18-12(17)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7/h6-9,11H,1-5H2;(H,5,6,7)/q+1;/p-1
InChIKeyUTFQBMNQGVYJGX-UHFFFAOYSA-M
MW411.32 g/mol
LogP3.45
Rot. Bonds2

About trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate

trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate (PubChem CID 161187142) has the molecular formula C13H15F6NO5S and a molecular weight of 411.32 g/mol. Its IUPAC name is trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Nametrifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate
PubChem CID161187142
Molecular FormulaC13H15F6NO5S
Molecular Weight411.32 g/mol
Exact Mass411.06
IUPAC Nametrifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate
SMILESO=C(OC1=CC(F)[N+](F)(F)C=C1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H15F3NO2.CHF3O3S/c13-11-8-10(6-7-16(11,14)15)18-12(17)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7/h6-9,11H,1-5H2;(H,5,6,7)/q+1;/p-1
InChIKeyUTFQBMNQGVYJGX-UHFFFAOYSA-M
XLogP3.45
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate?
The IUPAC name of trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate (CID 161187142) is trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate.
What is the SMILES notation for trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate?
The canonical SMILES for trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate is O=C(OC1=CC(F)[N+](F)(F)C=C1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate?
The InChIKey is UTFQBMNQGVYJGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15F3NO2.CHF3O3S/c13-11-8-10(6-7-16(11,14)15)18-12(17)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7/h6-9,11H,1-5H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate?
trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate has a molecular weight of 411.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate is sourced from PubChem (CID 161187142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).