2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid

C11H6F3NO5S — CID 123591424

IUPAC2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H6F3NO5S/c12-11(13,14)21(18,19)20-9-5-7(10(16)17)6-3-1-2-4-8(6)15-9/h1-5H,(H,16,17)
InChIKeyOVEBSULATJETCM-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.16
Rot. Bonds3

About 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid

2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid (PubChem CID 123591424) has the molecular formula C11H6F3NO5S and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
PubChem CID123591424
Molecular FormulaC11H6F3NO5S
Molecular Weight321.23 g/mol
Exact Mass320.99
IUPAC Name2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H6F3NO5S/c12-11(13,14)21(18,19)20-9-5-7(10(16)17)6-3-1-2-4-8(6)15-9/h1-5H,(H,16,17)
InChIKeyOVEBSULATJETCM-UHFFFAOYSA-N
XLogP2.16
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid (CID 123591424) is 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid is O=C(O)c1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid?
The InChIKey is OVEBSULATJETCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO5S/c12-11(13,14)21(18,19)20-9-5-7(10(16)17)6-3-1-2-4-8(6)15-9/h1-5H,(H,16,17).
What are the key properties of 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid?
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid has a molecular weight of 321.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 123591424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).