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

C7H8F3NO5S — CID 22625668

IUPAC5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO5S/c8-7(9,10)17(14,15)16-5-2-1-3-11(4-5)6(12)13/h2H,1,3-4H2,(H,12,13)
InChIKeySHACVJOOQBXLLL-UHFFFAOYSA-N
MW275.20 g/mol
LogP1.12
Rot. Bonds2

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

5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 22625668) has the molecular formula C7H8F3NO5S and a molecular weight of 275.20 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID22625668
Molecular FormulaC7H8F3NO5S
Molecular Weight275.20 g/mol
Exact Mass275.01
IUPAC Name5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO5S/c8-7(9,10)17(14,15)16-5-2-1-3-11(4-5)6(12)13/h2H,1,3-4H2,(H,12,13)
InChIKeySHACVJOOQBXLLL-UHFFFAOYSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 22625668) is 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is SHACVJOOQBXLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO5S/c8-7(9,10)17(14,15)16-5-2-1-3-11(4-5)6(12)13/h2H,1,3-4H2,(H,12,13).
What are the key properties of 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 275.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 22625668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).