(6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate

C6H4F3NO4S — CID 162568441

IUPAC(6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate
SMILESO=c1cccc(OS(=O)(=O)C(F)(F)F)[nH]1
InChIInChI=1S/C6H4F3NO4S/c7-6(8,9)15(12,13)14-5-3-1-2-4(11)10-5/h1-3H,(H,10,11)
InChIKeyBSZIWKZIWIBBEU-UHFFFAOYSA-N
MW243.16 g/mol
LogP0.60
Rot. Bonds2

About (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate

(6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate (PubChem CID 162568441) has the molecular formula C6H4F3NO4S and a molecular weight of 243.16 g/mol. Its IUPAC name is (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate
PubChem CID162568441
Molecular FormulaC6H4F3NO4S
Molecular Weight243.16 g/mol
Exact Mass242.98
IUPAC Name(6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate
SMILESO=c1cccc(OS(=O)(=O)C(F)(F)F)[nH]1
InChIInChI=1S/C6H4F3NO4S/c7-6(8,9)15(12,13)14-5-3-1-2-4(11)10-5/h1-3H,(H,10,11)
InChIKeyBSZIWKZIWIBBEU-UHFFFAOYSA-N
XLogP0.60
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate (CID 162568441) is (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate is O=c1cccc(OS(=O)(=O)C(F)(F)F)[nH]1.
What is the InChIKey of (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate?
The InChIKey is BSZIWKZIWIBBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO4S/c7-6(8,9)15(12,13)14-5-3-1-2-4(11)10-5/h1-3H,(H,10,11).
What are the key properties of (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate?
(6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate has a molecular weight of 243.16 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162568441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).