dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate

C10H8F3NO7S — CID 10712378

IUPACdimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(=O)OC)n1
InChIInChI=1S/C10H8F3NO7S/c1-19-8(15)6-3-5(4-7(14-6)9(16)20-2)21-22(17,18)10(11,12)13/h3-4H,1-2H3
InChIKeyBJPDBTTVJBUBFD-UHFFFAOYSA-N
MW343.24 g/mol
LogP0.88
Rot. Bonds4

About dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate

dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate (PubChem CID 10712378) has the molecular formula C10H8F3NO7S and a molecular weight of 343.24 g/mol. Its IUPAC name is dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
PubChem CID10712378
Molecular FormulaC10H8F3NO7S
Molecular Weight343.24 g/mol
Exact Mass343.00
IUPAC Namedimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(=O)OC)n1
InChIInChI=1S/C10H8F3NO7S/c1-19-8(15)6-3-5(4-7(14-6)9(16)20-2)21-22(17,18)10(11,12)13/h3-4H,1-2H3
InChIKeyBJPDBTTVJBUBFD-UHFFFAOYSA-N
XLogP0.88
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 7-methoxy-5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 123807722
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
4-ethoxy-6-methoxycarbonylpyridine-2-carboxylic acid
CID 23292064
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate (CID 10712378) is dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate is COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(=O)OC)n1.
What is the InChIKey of dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate?
The InChIKey is BJPDBTTVJBUBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO7S/c1-19-8(15)6-3-5(4-7(14-6)9(16)20-2)21-22(17,18)10(11,12)13/h3-4H,1-2H3.
What are the key properties of dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate?
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate has a molecular weight of 343.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate is sourced from PubChem (CID 10712378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).