(2-ethynyl-4-pyridinyl) trifluoromethanesulfonate

C8H4F3NO3S — CID 139986350

IUPAC(2-ethynyl-4-pyridinyl) trifluoromethanesulfonate
SMILESC#Cc1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C8H4F3NO3S/c1-2-6-5-7(3-4-12-6)15-16(13,14)8(9,10)11/h1,3-5H
InChIKeyWFKLIGGEQZQXIH-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.29
Rot. Bonds2

About (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate

(2-ethynyl-4-pyridinyl) trifluoromethanesulfonate (PubChem CID 139986350) has the molecular formula C8H4F3NO3S and a molecular weight of 251.19 g/mol. Its IUPAC name is (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-ethynyl-4-pyridinyl) trifluoromethanesulfonate
PubChem CID139986350
Molecular FormulaC8H4F3NO3S
Molecular Weight251.19 g/mol
Exact Mass250.99
IUPAC Name(2-ethynyl-4-pyridinyl) trifluoromethanesulfonate
SMILESC#Cc1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C8H4F3NO3S/c1-2-6-5-7(3-4-12-6)15-16(13,14)8(9,10)11/h1,3-5H
InChIKeyWFKLIGGEQZQXIH-UHFFFAOYSA-N
XLogP1.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate (CID 139986350) is (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate is C#Cc1cc(OS(=O)(=O)C(F)(F)F)ccn1.
What is the InChIKey of (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate?
The InChIKey is WFKLIGGEQZQXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO3S/c1-2-6-5-7(3-4-12-6)15-16(13,14)8(9,10)11/h1,3-5H.
What are the key properties of (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate?
(2-ethynyl-4-pyridinyl) trifluoromethanesulfonate has a molecular weight of 251.19 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethynyl-4-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 139986350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).