[6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate

C12H6F6N2O6S2 — CID 10527612

IUPAC[6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)nc1)C(F)(F)F
InChIInChI=1S/C12H6F6N2O6S2/c13-11(14,15)27(21,22)25-7-1-3-9(19-5-7)10-4-2-8(6-20-10)26-28(23,24)12(16,17)18/h1-6H
InChIKeyDNVXCQHHZYLARF-UHFFFAOYSA-N
MW452.31 g/mol
LogP2.60
Rot. Bonds5

About [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate

[6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 10527612) has the molecular formula C12H6F6N2O6S2 and a molecular weight of 452.31 g/mol. Its IUPAC name is [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID10527612
Molecular FormulaC12H6F6N2O6S2
Molecular Weight452.31 g/mol
Exact Mass451.96
IUPAC Name[6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)nc1)C(F)(F)F
InChIInChI=1S/C12H6F6N2O6S2/c13-11(14,15)27(21,22)25-7-1-3-9(19-5-7)10-4-2-8(6-20-10)26-28(23,24)12(16,17)18/h1-6H
InChIKeyDNVXCQHHZYLARF-UHFFFAOYSA-N
XLogP2.60
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate (CID 10527612) is [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)nc1)C(F)(F)F.
What is the InChIKey of [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is DNVXCQHHZYLARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O6S2/c13-11(14,15)27(21,22)25-7-1-3-9(19-5-7)10-4-2-8(6-20-10)26-28(23,24)12(16,17)18/h1-6H.
What are the key properties of [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
[6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 452.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 10527612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).