8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid

C13H6O5S — CID 118707762

IUPAC8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C13H6O5S/c14-7-3-1-2-5-9(7)11(16)12-6(10(5)15)4-8(19-12)13(17)18/h1-4,14H,(H,17,18)
InChIKeyGSLAWECGRIERFE-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.93
Rot. Bonds1

About 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid

8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid (PubChem CID 118707762) has the molecular formula C13H6O5S and a molecular weight of 274.25 g/mol. Its IUPAC name is 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid
PubChem CID118707762
Molecular FormulaC13H6O5S
Molecular Weight274.25 g/mol
Exact Mass273.99
IUPAC Name8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C13H6O5S/c14-7-3-1-2-5-9(7)11(16)12-6(10(5)15)4-8(19-12)13(17)18/h1-4,14H,(H,17,18)
InChIKeyGSLAWECGRIERFE-UHFFFAOYSA-N
XLogP1.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid?
The IUPAC name of 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid (CID 118707762) is 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid?
The InChIKey is GSLAWECGRIERFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6O5S/c14-7-3-1-2-5-9(7)11(16)12-6(10(5)15)4-8(19-12)13(17)18/h1-4,14H,(H,17,18).
What are the key properties of 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid?
8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid has a molecular weight of 274.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 118707762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).