1,6-naphthyridin-5-yl trifluoromethanesulfonate

C9H5F3N2O3S — CID 44890805

IUPAC1,6-naphthyridin-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nccc2ncccc12)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-6-2-1-4-13-7(6)3-5-14-8/h1-5H
InChIKeyJEFYTZPTJXLZSK-UHFFFAOYSA-N
MW278.21 g/mol
LogP1.86
Rot. Bonds2

About 1,6-naphthyridin-5-yl trifluoromethanesulfonate

1,6-naphthyridin-5-yl trifluoromethanesulfonate (PubChem CID 44890805) has the molecular formula C9H5F3N2O3S and a molecular weight of 278.21 g/mol. Its IUPAC name is 1,6-naphthyridin-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,6-naphthyridin-5-yl trifluoromethanesulfonate
PubChem CID44890805
Molecular FormulaC9H5F3N2O3S
Molecular Weight278.21 g/mol
Exact Mass278.00
IUPAC Name1,6-naphthyridin-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nccc2ncccc12)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-6-2-1-4-13-7(6)3-5-14-8/h1-5H
InChIKeyJEFYTZPTJXLZSK-UHFFFAOYSA-N
XLogP1.86
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 51.86
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 1,6-naphthyridin-5-yl trifluoromethanesulfonate?
The IUPAC name of 1,6-naphthyridin-5-yl trifluoromethanesulfonate (CID 44890805) is 1,6-naphthyridin-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,6-naphthyridin-5-yl trifluoromethanesulfonate?
The canonical SMILES for 1,6-naphthyridin-5-yl trifluoromethanesulfonate is O=S(=O)(Oc1nccc2ncccc12)C(F)(F)F.
What is the InChIKey of 1,6-naphthyridin-5-yl trifluoromethanesulfonate?
The InChIKey is JEFYTZPTJXLZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-6-2-1-4-13-7(6)3-5-14-8/h1-5H.
What are the key properties of 1,6-naphthyridin-5-yl trifluoromethanesulfonate?
1,6-naphthyridin-5-yl trifluoromethanesulfonate has a molecular weight of 278.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-naphthyridin-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 44890805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).