5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid

C10H8F3NO6S — CID 126640439

IUPAC5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)cc(=O)n21
InChIInChI=1S/C10H8F3NO6S/c11-10(12,13)21(18,19)20-6-3-5-1-2-7(9(16)17)14(5)8(15)4-6/h3-4,7H,1-2H2,(H,16,17)
InChIKeyUETBILWQQBGVLX-UHFFFAOYSA-N
MW327.24 g/mol
LogP0.65
Rot. Bonds3

About 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid

5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid (PubChem CID 126640439) has the molecular formula C10H8F3NO6S and a molecular weight of 327.24 g/mol. Its IUPAC name is 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid
PubChem CID126640439
Molecular FormulaC10H8F3NO6S
Molecular Weight327.24 g/mol
Exact Mass327.00
IUPAC Name5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)cc(=O)n21
InChIInChI=1S/C10H8F3NO6S/c11-10(12,13)21(18,19)20-6-3-5-1-2-7(9(16)17)14(5)8(15)4-6/h3-4,7H,1-2H2,(H,16,17)
InChIKeyUETBILWQQBGVLX-UHFFFAOYSA-N
XLogP0.65
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid (CID 126640439) is 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid is O=C(O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)cc(=O)n21.
What is the InChIKey of 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The InChIKey is UETBILWQQBGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO6S/c11-10(12,13)21(18,19)20-6-3-5-1-2-7(9(16)17)14(5)8(15)4-6/h3-4,7H,1-2H2,(H,16,17).
What are the key properties of 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid?
5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid has a molecular weight of 327.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 126640439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).