9-oxothioxanthene-1,2-dicarboxylic acid

C15H8O5S — CID 19982995

IUPAC9-oxothioxanthene-1,2-dicarboxylic acid
SMILESO=C(O)c1ccc2sc3ccccc3c(=O)c2c1C(=O)O
InChIInChI=1S/C15H8O5S/c16-13-7-3-1-2-4-9(7)21-10-6-5-8(14(17)18)11(12(10)13)15(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyMHJRPJPBCPOKCT-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.81
Rot. Bonds2

About 9-oxothioxanthene-1,2-dicarboxylic acid

9-oxothioxanthene-1,2-dicarboxylic acid (PubChem CID 19982995) has the molecular formula C15H8O5S and a molecular weight of 300.29 g/mol. Its IUPAC name is 9-oxothioxanthene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name9-oxothioxanthene-1,2-dicarboxylic acid
PubChem CID19982995
Molecular FormulaC15H8O5S
Molecular Weight300.29 g/mol
Exact Mass300.01
IUPAC Name9-oxothioxanthene-1,2-dicarboxylic acid
SMILESO=C(O)c1ccc2sc3ccccc3c(=O)c2c1C(=O)O
InChIInChI=1S/C15H8O5S/c16-13-7-3-1-2-4-9(7)21-10-6-5-8(14(17)18)11(12(10)13)15(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyMHJRPJPBCPOKCT-UHFFFAOYSA-N
XLogP2.81
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 9-oxothioxanthene-1,2-dicarboxylic acid?
The IUPAC name of 9-oxothioxanthene-1,2-dicarboxylic acid (CID 19982995) is 9-oxothioxanthene-1,2-dicarboxylic acid.
What is the SMILES notation for 9-oxothioxanthene-1,2-dicarboxylic acid?
The canonical SMILES for 9-oxothioxanthene-1,2-dicarboxylic acid is O=C(O)c1ccc2sc3ccccc3c(=O)c2c1C(=O)O.
What is the InChIKey of 9-oxothioxanthene-1,2-dicarboxylic acid?
The InChIKey is MHJRPJPBCPOKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O5S/c16-13-7-3-1-2-4-9(7)21-10-6-5-8(14(17)18)11(12(10)13)15(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 9-oxothioxanthene-1,2-dicarboxylic acid?
9-oxothioxanthene-1,2-dicarboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxothioxanthene-1,2-dicarboxylic acid is sourced from PubChem (CID 19982995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).