4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid

C7H3F3O3S — CID 91926394

IUPAC4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)cc(C(F)(F)F)s1
InChIInChI=1S/C7H3F3O3S/c8-7(9,10)5-2-3(11)1-4(14-5)6(12)13/h1-2H,(H,12,13)
InChIKeyKHOHINYECSPCRL-UHFFFAOYSA-N
MW224.16 g/mol
LogP1.83
Rot. Bonds1

About 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid

4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid (PubChem CID 91926394) has the molecular formula C7H3F3O3S and a molecular weight of 224.16 g/mol. Its IUPAC name is 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid
PubChem CID91926394
Molecular FormulaC7H3F3O3S
Molecular Weight224.16 g/mol
Exact Mass223.98
IUPAC Name4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)cc(C(F)(F)F)s1
InChIInChI=1S/C7H3F3O3S/c8-7(9,10)5-2-3(11)1-4(14-5)6(12)13/h1-2H,(H,12,13)
InChIKeyKHOHINYECSPCRL-UHFFFAOYSA-N
XLogP1.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid?
The IUPAC name of 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid (CID 91926394) is 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid is O=C(O)c1cc(=O)cc(C(F)(F)F)s1.
What is the InChIKey of 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid?
The InChIKey is KHOHINYECSPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3O3S/c8-7(9,10)5-2-3(11)1-4(14-5)6(12)13/h1-2H,(H,12,13).
What are the key properties of 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid?
4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid has a molecular weight of 224.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-(trifluoromethyl)thiopyran-2-carboxylic acid is sourced from PubChem (CID 91926394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).