ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

C11H9F6NO8S2 — CID 11317157

IUPACethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc(C)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F6NO8S2/c1-3-24-9(19)7-6(25-27(20,21)10(12,13)14)4-5(2)18-8(7)26-28(22,23)11(15,16)17/h4H,3H2,1-2H3
InChIKeyAIFYXJCCGVXNSJ-UHFFFAOYSA-N
MW461.31 g/mol
LogP2.02
Rot. Bonds6

About ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (PubChem CID 11317157) has the molecular formula C11H9F6NO8S2 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
PubChem CID11317157
Molecular FormulaC11H9F6NO8S2
Molecular Weight461.31 g/mol
Exact Mass460.97
IUPAC Nameethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc(C)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F6NO8S2/c1-3-24-9(19)7-6(25-27(20,21)10(12,13)14)4-5(2)18-8(7)26-28(22,23)11(15,16)17/h4H,3H2,1-2H3
InChIKeyAIFYXJCCGVXNSJ-UHFFFAOYSA-N
XLogP2.02
TPSA125.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (CID 11317157) is ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc(C)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The InChIKey is AIFYXJCCGVXNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO8S2/c1-3-24-9(19)7-6(25-27(20,21)10(12,13)14)4-5(2)18-8(7)26-28(22,23)11(15,16)17/h4H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is sourced from PubChem (CID 11317157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).