[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate

C7H3F6NO6S2 — CID 21185175

IUPAC[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)nc1)C(F)(F)F
InChIInChI=1S/C7H3F6NO6S2/c8-6(9,10)21(15,16)19-4-1-2-5(14-3-4)20-22(17,18)7(11,12)13/h1-3H
InChIKeyQCTIDEFKZURFTH-UHFFFAOYSA-N
MW375.22 g/mol
LogP1.54
Rot. Bonds4

About [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate

[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 21185175) has the molecular formula C7H3F6NO6S2 and a molecular weight of 375.22 g/mol. Its IUPAC name is [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
PubChem CID21185175
Molecular FormulaC7H3F6NO6S2
Molecular Weight375.22 g/mol
Exact Mass374.93
IUPAC Name[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)nc1)C(F)(F)F
InChIInChI=1S/C7H3F6NO6S2/c8-6(9,10)21(15,16)19-4-1-2-5(14-3-4)20-22(17,18)7(11,12)13/h1-3H
InChIKeyQCTIDEFKZURFTH-UHFFFAOYSA-N
XLogP1.54
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate
CID 139986399
[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate
CID 89324925
(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate
CID 91280060
(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475551
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151
[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
CID 87431098
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794
[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
CID 118104355
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate (CID 21185175) is [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)nc1)C(F)(F)F.
What is the InChIKey of [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is QCTIDEFKZURFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F6NO6S2/c8-6(9,10)21(15,16)19-4-1-2-5(14-3-4)20-22(17,18)7(11,12)13/h1-3H.
What are the key properties of [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate?
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 375.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 21185175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).