7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid

C10H7FO3S — CID 58382949

IUPAC7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid
SMILESO=C1CC(C(=O)O)Sc2cc(F)ccc21
InChIInChI=1S/C10H7FO3S/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-3,9H,4H2,(H,13,14)
InChIKeyYFVNNYKPLCDJEC-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.96
Rot. Bonds1

About 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid

7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid (PubChem CID 58382949) has the molecular formula C10H7FO3S and a molecular weight of 226.23 g/mol. Its IUPAC name is 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid
PubChem CID58382949
Molecular FormulaC10H7FO3S
Molecular Weight226.23 g/mol
Exact Mass226.01
IUPAC Name7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid
SMILESO=C1CC(C(=O)O)Sc2cc(F)ccc21
InChIInChI=1S/C10H7FO3S/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-3,9H,4H2,(H,13,14)
InChIKeyYFVNNYKPLCDJEC-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid?
The IUPAC name of 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid (CID 58382949) is 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid?
The canonical SMILES for 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid is O=C1CC(C(=O)O)Sc2cc(F)ccc21.
What is the InChIKey of 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid?
The InChIKey is YFVNNYKPLCDJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3S/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-3,9H,4H2,(H,13,14).
What are the key properties of 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid?
7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-oxo-2,3-dihydrothiochromene-2-carboxylic acid is sourced from PubChem (CID 58382949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).