6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

C12H7FO4S2 — CID 127025513

IUPAC6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cccc(F)c1S(=O)(=O)C2
InChIInChI=1S/C12H7FO4S2/c13-8-3-1-2-7-10-6(4-9(18-10)12(14)15)5-19(16,17)11(7)8/h1-4H,5H2,(H,14,15)
InChIKeyXVYUSQYWBHVTBV-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.54
Rot. Bonds1

About 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (PubChem CID 127025513) has the molecular formula C12H7FO4S2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
PubChem CID127025513
Molecular FormulaC12H7FO4S2
Molecular Weight298.32 g/mol
Exact Mass297.98
IUPAC Name6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cccc(F)c1S(=O)(=O)C2
InChIInChI=1S/C12H7FO4S2/c13-8-3-1-2-7-10-6(4-9(18-10)12(14)15)5-19(16,17)11(7)8/h1-4H,5H2,(H,14,15)
InChIKeyXVYUSQYWBHVTBV-UHFFFAOYSA-N
XLogP2.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The IUPAC name of 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (CID 127025513) is 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1cccc(F)c1S(=O)(=O)C2.
What is the InChIKey of 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The InChIKey is XVYUSQYWBHVTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FO4S2/c13-8-3-1-2-7-10-6(4-9(18-10)12(14)15)5-19(16,17)11(7)8/h1-4H,5H2,(H,14,15).
What are the key properties of 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is sourced from PubChem (CID 127025513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).