7-fluoro-9-oxothioxanthene-4-carboxylic acid

C14H7FO3S — CID 22917224

IUPAC7-fluoro-9-oxothioxanthene-4-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)c3cc(F)ccc3sc12
InChIInChI=1S/C14H7FO3S/c15-7-4-5-11-10(6-7)12(16)8-2-1-3-9(14(17)18)13(8)19-11/h1-6H,(H,17,18)
InChIKeyRGRPBIONQQRNMO-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.25
Rot. Bonds1

About 7-fluoro-9-oxothioxanthene-4-carboxylic acid

7-fluoro-9-oxothioxanthene-4-carboxylic acid (PubChem CID 22917224) has the molecular formula C14H7FO3S and a molecular weight of 274.27 g/mol. Its IUPAC name is 7-fluoro-9-oxothioxanthene-4-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-9-oxothioxanthene-4-carboxylic acid
PubChem CID22917224
Molecular FormulaC14H7FO3S
Molecular Weight274.27 g/mol
Exact Mass274.01
IUPAC Name7-fluoro-9-oxothioxanthene-4-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)c3cc(F)ccc3sc12
InChIInChI=1S/C14H7FO3S/c15-7-4-5-11-10(6-7)12(16)8-2-1-3-9(14(17)18)13(8)19-11/h1-6H,(H,17,18)
InChIKeyRGRPBIONQQRNMO-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-9-oxothioxanthene-4-carboxylic acid?
The IUPAC name of 7-fluoro-9-oxothioxanthene-4-carboxylic acid (CID 22917224) is 7-fluoro-9-oxothioxanthene-4-carboxylic acid.
What is the SMILES notation for 7-fluoro-9-oxothioxanthene-4-carboxylic acid?
The canonical SMILES for 7-fluoro-9-oxothioxanthene-4-carboxylic acid is O=C(O)c1cccc2c(=O)c3cc(F)ccc3sc12.
What is the InChIKey of 7-fluoro-9-oxothioxanthene-4-carboxylic acid?
The InChIKey is RGRPBIONQQRNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FO3S/c15-7-4-5-11-10(6-7)12(16)8-2-1-3-9(14(17)18)13(8)19-11/h1-6H,(H,17,18).
What are the key properties of 7-fluoro-9-oxothioxanthene-4-carboxylic acid?
7-fluoro-9-oxothioxanthene-4-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-9-oxothioxanthene-4-carboxylic acid is sourced from PubChem (CID 22917224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).