(2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate

C16H10F3N3O3S — CID 15692032

IUPAC(2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(F)(F)F
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)26(23,24)25-11-9-14(12-5-1-3-7-20-12)22-15(10-11)13-6-2-4-8-21-13/h1-10H
InChIKeyOZRRTTUJPHVVRM-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.43
Rot. Bonds4

About (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate

(2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate (PubChem CID 15692032) has the molecular formula C16H10F3N3O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate
PubChem CID15692032
Molecular FormulaC16H10F3N3O3S
Molecular Weight381.34 g/mol
Exact Mass381.04
IUPAC Name(2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(F)(F)F
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)26(23,24)25-11-9-14(12-5-1-3-7-20-12)22-15(10-11)13-6-2-4-8-21-13/h1-10H
InChIKeyOZRRTTUJPHVVRM-UHFFFAOYSA-N
XLogP3.43
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate (CID 15692032) is (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(F)(F)F.
What is the InChIKey of (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate?
The InChIKey is OZRRTTUJPHVVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3S/c17-16(18,19)26(23,24)25-11-9-14(12-5-1-3-7-20-12)22-15(10-11)13-6-2-4-8-21-13/h1-10H.
What are the key properties of (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate?
(2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate has a molecular weight of 381.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dipyridin-2-yl-4-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 15692032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).