2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid

C10H8F3NO7S — CID 121417699

IUPAC2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid
SMILESO=C(O)N1CCc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C10H8F3NO7S/c11-10(12,13)22(18,19)21-7-3-8(15)20-6-1-2-14(9(16)17)4-5(6)7/h3H,1-2,4H2,(H,16,17)
InChIKeyWWSWRXDIESFMIZ-UHFFFAOYSA-N
MW343.24 g/mol
LogP0.90
Rot. Bonds2

About 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid

2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid (PubChem CID 121417699) has the molecular formula C10H8F3NO7S and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid
PubChem CID121417699
Molecular FormulaC10H8F3NO7S
Molecular Weight343.24 g/mol
Exact Mass343.00
IUPAC Name2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid
SMILESO=C(O)N1CCc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C10H8F3NO7S/c11-10(12,13)22(18,19)21-7-3-8(15)20-6-1-2-14(9(16)17)4-5(6)7/h3H,1-2,4H2,(H,16,17)
InChIKeyWWSWRXDIESFMIZ-UHFFFAOYSA-N
XLogP0.90
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 50.90
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 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid?
The IUPAC name of 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid (CID 121417699) is 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid?
The canonical SMILES for 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid is O=C(O)N1CCc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid?
The InChIKey is WWSWRXDIESFMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO7S/c11-10(12,13)22(18,19)21-7-3-8(15)20-6-1-2-14(9(16)17)4-5(6)7/h3H,1-2,4H2,(H,16,17).
What are the key properties of 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid?
2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 121417699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).