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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 10048578
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
CID 153359412
ethyl 4-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134680122
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate
CID 59518212
ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
CID 175537772
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
CID 142901895
ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate
CID 144708551

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).