methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate

C8H6F3NO5S — CID 176901166

IUPACmethyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO5S/c1-16-7(13)5-2-3-12-6(4-5)17-18(14,15)8(9,10)11/h2-4H,1H3
InChIKeyXJEDHQRURRROIV-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate

methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate (PubChem CID 176901166) has the molecular formula C8H6F3NO5S and a molecular weight of 285.20 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
PubChem CID176901166
Molecular FormulaC8H6F3NO5S
Molecular Weight285.20 g/mol
Exact Mass284.99
IUPAC Namemethyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO5S/c1-16-7(13)5-2-3-12-6(4-5)17-18(14,15)8(9,10)11/h2-4H,1H3
InChIKeyXJEDHQRURRROIV-UHFFFAOYSA-N
XLogP1.10
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 2-(2,2,3,3-tetrafluoropropoxy)pyridine-4-carboxylate
CID 114074883
methyl 2-[2-(dimethylamino)-2-methylpropoxy]pyridine-4-carboxylate
CID 114074900
2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid
CID 162184309
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
methyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 66732503
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
CID 86661353
methyl 2-diphenylphosphorylpyridine-4-carboxylate
CID 172559209

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate (CID 176901166) is methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate is COC(=O)c1ccnc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate?
The InChIKey is XJEDHQRURRROIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO5S/c1-16-7(13)5-2-3-12-6(4-5)17-18(14,15)8(9,10)11/h2-4H,1H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate?
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate has a molecular weight of 285.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate is sourced from PubChem (CID 176901166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).