1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate

C13H13F3N2O5S — CID 158059067

IUPAC1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate
SMILESC1COCCO1.O=S(=O)(Oc1ccnc2cnccc12)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S.C4H8O2/c10-9(11,12)18(15,16)17-8-2-4-14-7-5-13-3-1-6(7)8;1-2-6-4-3-5-1/h1-5H;1-4H2
InChIKeyFKKPUHQFGGEKJK-UHFFFAOYSA-N
MW366.32 g/mol
LogP1.89
Rot. Bonds2

About 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate

1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate (PubChem CID 158059067) has the molecular formula C13H13F3N2O5S and a molecular weight of 366.32 g/mol. Its IUPAC name is 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate
PubChem CID158059067
Molecular FormulaC13H13F3N2O5S
Molecular Weight366.32 g/mol
Exact Mass366.05
IUPAC Name1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate
SMILESC1COCCO1.O=S(=O)(Oc1ccnc2cnccc12)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S.C4H8O2/c10-9(11,12)18(15,16)17-8-2-4-14-7-5-13-3-1-6(7)8;1-2-6-4-3-5-1/h1-5H;1-4H2
InChIKeyFKKPUHQFGGEKJK-UHFFFAOYSA-N
XLogP1.89
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate?
The IUPAC name of 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate (CID 158059067) is 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate?
The canonical SMILES for 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate is C1COCCO1.O=S(=O)(Oc1ccnc2cnccc12)C(F)(F)F.
What is the InChIKey of 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate?
The InChIKey is FKKPUHQFGGEKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3S.C4H8O2/c10-9(11,12)18(15,16)17-8-2-4-14-7-5-13-3-1-6(7)8;1-2-6-4-3-5-1/h1-5H;1-4H2.
What are the key properties of 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate?
1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate has a molecular weight of 366.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1,7-naphthyridin-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 158059067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).