5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid

C8H8F3NO7S — CID 123935283

IUPAC5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(OS(=O)(=O)C(F)(F)F)CN(C(=O)O)CC1
InChIInChI=1S/C8H8F3NO7S/c9-8(10,11)20(17,18)19-5-3-12(7(15)16)2-1-4(5)6(13)14/h1-3H2,(H,13,14)(H,15,16)
InChIKeyCEPYBYDXLPQPAH-UHFFFAOYSA-N
MW319.21 g/mol
LogP0.57
Rot. Bonds3

About 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid

5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid (PubChem CID 123935283) has the molecular formula C8H8F3NO7S and a molecular weight of 319.21 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
PubChem CID123935283
Molecular FormulaC8H8F3NO7S
Molecular Weight319.21 g/mol
Exact Mass319.00
IUPAC Name5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(OS(=O)(=O)C(F)(F)F)CN(C(=O)O)CC1
InChIInChI=1S/C8H8F3NO7S/c9-8(10,11)20(17,18)19-5-3-12(7(15)16)2-1-4(5)6(13)14/h1-3H2,(H,13,14)(H,15,16)
InChIKeyCEPYBYDXLPQPAH-UHFFFAOYSA-N
XLogP0.57
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87606546
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22625668
5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 134262162
5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid
CID 91184670
2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
CID 150332733
1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 160960484
(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57030785
5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 91432306
(2-methyl-3-oxocyclohepten-1-yl) trifluoromethanesulfonate
CID 11459956
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214
2-phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
CID 87715111
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
The IUPAC name of 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid (CID 123935283) is 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid.
What is the SMILES notation for 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
The canonical SMILES for 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid is O=C(O)C1=C(OS(=O)(=O)C(F)(F)F)CN(C(=O)O)CC1.
What is the InChIKey of 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
The InChIKey is CEPYBYDXLPQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO7S/c9-8(10,11)20(17,18)19-5-3-12(7(15)16)2-1-4(5)6(13)14/h1-3H2,(H,13,14)(H,15,16).
What are the key properties of 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid has a molecular weight of 319.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid is sourced from PubChem (CID 123935283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).