2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid

C11H5F3O7S — CID 22134873

IUPAC2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
InChIInChI=1S/C11H5F3O7S/c12-11(13,14)22(18,19)21-6-2-1-5-3-7(9(15)16)10(17)20-8(5)4-6/h1-4H,(H,15,16)
InChIKeyGIQUYMSHKAXGCY-UHFFFAOYSA-N
MW338.22 g/mol
LogP1.72
Rot. Bonds3

About 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid

2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid (PubChem CID 22134873) has the molecular formula C11H5F3O7S and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
PubChem CID22134873
Molecular FormulaC11H5F3O7S
Molecular Weight338.22 g/mol
Exact Mass337.97
IUPAC Name2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
InChIInChI=1S/C11H5F3O7S/c12-11(13,14)22(18,19)21-6-2-1-5-3-7(9(15)16)10(17)20-8(5)4-6/h1-4H,(H,15,16)
InChIKeyGIQUYMSHKAXGCY-UHFFFAOYSA-N
XLogP1.72
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid?
The IUPAC name of 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid (CID 22134873) is 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid.
What is the SMILES notation for 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid?
The canonical SMILES for 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid is O=C(O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O.
What is the InChIKey of 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid?
The InChIKey is GIQUYMSHKAXGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3O7S/c12-11(13,14)22(18,19)21-6-2-1-5-3-7(9(15)16)10(17)20-8(5)4-6/h1-4H,(H,15,16).
What are the key properties of 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid?
2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid has a molecular weight of 338.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid is sourced from PubChem (CID 22134873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).