pyridin-3-yl trifluoromethanesulfonate

C6H4F3NO3S — CID 11031579

IUPACpyridin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccnc1)C(F)(F)F
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h1-4H
InChIKeyZRNDSLLIAOLRJS-UHFFFAOYSA-N
MW227.16 g/mol
LogP1.31
Rot. Bonds2

About pyridin-3-yl trifluoromethanesulfonate

pyridin-3-yl trifluoromethanesulfonate (PubChem CID 11031579) has the molecular formula C6H4F3NO3S and a molecular weight of 227.16 g/mol. Its IUPAC name is pyridin-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyridin-3-yl trifluoromethanesulfonate
PubChem CID11031579
Molecular FormulaC6H4F3NO3S
Molecular Weight227.16 g/mol
Exact Mass226.99
IUPAC Namepyridin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccnc1)C(F)(F)F
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h1-4H
InChIKeyZRNDSLLIAOLRJS-UHFFFAOYSA-N
XLogP1.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 pyridin-3-yl trifluoromethanesulfonate?
The IUPAC name of pyridin-3-yl trifluoromethanesulfonate (CID 11031579) is pyridin-3-yl trifluoromethanesulfonate.
What is the SMILES notation for pyridin-3-yl trifluoromethanesulfonate?
The canonical SMILES for pyridin-3-yl trifluoromethanesulfonate is O=S(=O)(Oc1cccnc1)C(F)(F)F.
What is the InChIKey of pyridin-3-yl trifluoromethanesulfonate?
The InChIKey is ZRNDSLLIAOLRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h1-4H.
What are the key properties of pyridin-3-yl trifluoromethanesulfonate?
pyridin-3-yl trifluoromethanesulfonate has a molecular weight of 227.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 11031579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).