(2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate

C8H4F3NO4S2 — CID 142742195

IUPAC(2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2cscc2[nH]1
InChIInChI=1S/C8H4F3NO4S2/c9-8(10,11)18(14,15)16-6-1-7(13)12-5-3-17-2-4(5)6/h1-3H,(H,12,13)
InChIKeyTXVQLQOFRGHMGH-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.82
Rot. Bonds2

About (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate

(2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 142742195) has the molecular formula C8H4F3NO4S2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate
PubChem CID142742195
Molecular FormulaC8H4F3NO4S2
Molecular Weight299.25 g/mol
Exact Mass298.95
IUPAC Name(2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2cscc2[nH]1
InChIInChI=1S/C8H4F3NO4S2/c9-8(10,11)18(14,15)16-6-1-7(13)12-5-3-17-2-4(5)6/h1-3H,(H,12,13)
InChIKeyTXVQLQOFRGHMGH-UHFFFAOYSA-N
XLogP1.82
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate (CID 142742195) is (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate is O=c1cc(OS(=O)(=O)C(F)(F)F)c2cscc2[nH]1.
What is the InChIKey of (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is TXVQLQOFRGHMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4S2/c9-8(10,11)18(14,15)16-6-1-7(13)12-5-3-17-2-4(5)6/h1-3H,(H,12,13).
What are the key properties of (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate?
(2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 299.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1H-thieno[3,4-b]pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 142742195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).