(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate

C8H8F3NO4S — CID 139986399

IUPAC(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate
SMILESCCOc1ccc(OS(=O)(=O)C(F)(F)F)nc1
InChIInChI=1S/C8H8F3NO4S/c1-2-15-6-3-4-7(12-5-6)16-17(13,14)8(9,10)11/h3-5H,2H2,1H3
InChIKeyXYMZVFCSTNDDLI-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.71
Rot. Bonds4

About (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate

(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 139986399) has the molecular formula C8H8F3NO4S and a molecular weight of 271.22 g/mol. Its IUPAC name is (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate
PubChem CID139986399
Molecular FormulaC8H8F3NO4S
Molecular Weight271.22 g/mol
Exact Mass271.01
IUPAC Name(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate
SMILESCCOc1ccc(OS(=O)(=O)C(F)(F)F)nc1
InChIInChI=1S/C8H8F3NO4S/c1-2-15-6-3-4-7(12-5-6)16-17(13,14)8(9,10)11/h3-5H,2H2,1H3
InChIKeyXYMZVFCSTNDDLI-UHFFFAOYSA-N
XLogP1.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.71
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 (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate (CID 139986399) is (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate is CCOc1ccc(OS(=O)(=O)C(F)(F)F)nc1.
What is the InChIKey of (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is XYMZVFCSTNDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO4S/c1-2-15-6-3-4-7(12-5-6)16-17(13,14)8(9,10)11/h3-5H,2H2,1H3.
What are the key properties of (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate?
(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 271.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 139986399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).