(2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate

C11H7F3N2O3S — CID 89288395

IUPAC(2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate
SMILESC=Cc1ccc2c(OS(=O)(=O)C(F)(F)F)cncc2n1
InChIInChI=1S/C11H7F3N2O3S/c1-2-7-3-4-8-9(16-7)5-15-6-10(8)19-20(17,18)11(12,13)14/h2-6H,1H2
InChIKeyGXNYJZBTPRVZHC-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.50
Rot. Bonds3

About (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate

(2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate (PubChem CID 89288395) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate
PubChem CID89288395
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name(2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate
SMILESC=Cc1ccc2c(OS(=O)(=O)C(F)(F)F)cncc2n1
InChIInChI=1S/C11H7F3N2O3S/c1-2-7-3-4-8-9(16-7)5-15-6-10(8)19-20(17,18)11(12,13)14/h2-6H,1H2
InChIKeyGXNYJZBTPRVZHC-UHFFFAOYSA-N
XLogP2.50
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.50
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 (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate (CID 89288395) is (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate is C=Cc1ccc2c(OS(=O)(=O)C(F)(F)F)cncc2n1.
What is the InChIKey of (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate?
The InChIKey is GXNYJZBTPRVZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c1-2-7-3-4-8-9(16-7)5-15-6-10(8)19-20(17,18)11(12,13)14/h2-6H,1H2.
What are the key properties of (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate?
(2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate has a molecular weight of 304.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenyl-1,7-naphthyridin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 89288395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).