(6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate

C11H7F3N2O3S — CID 640076

IUPAC(6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccccn2)n1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)20(17,18)19-10-6-3-5-9(16-10)8-4-1-2-7-15-8/h1-7H
InChIKeyLJSLCOZHSHZCIJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.37
Rot. Bonds3

About (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate

(6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 640076) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate
PubChem CID640076
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name(6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccccn2)n1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)20(17,18)19-10-6-3-5-9(16-10)8-4-1-2-7-15-8/h1-7H
InChIKeyLJSLCOZHSHZCIJ-UHFFFAOYSA-N
XLogP2.37
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate (CID 640076) is (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc(-c2ccccn2)n1)C(F)(F)F.
What is the InChIKey of (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is LJSLCOZHSHZCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c12-11(13,14)20(17,18)19-10-6-3-5-9(16-10)8-4-1-2-7-15-8/h1-7H.
What are the key properties of (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
(6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 304.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-pyridin-2-yl-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 640076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).