9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid

C15H8O4S — CID 154106700

IUPAC9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc1S)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O4S/c16-13-7-3-1-2-4-8(7)14(17)10-6-12(20)11(15(18)19)5-9(10)13/h1-6,20H,(H,18,19)
InChIKeyKOPQLUIGQHQLMH-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.45
Rot. Bonds1

About 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid

9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid (PubChem CID 154106700) has the molecular formula C15H8O4S and a molecular weight of 284.29 g/mol. Its IUPAC name is 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid
PubChem CID154106700
Molecular FormulaC15H8O4S
Molecular Weight284.29 g/mol
Exact Mass284.01
IUPAC Name9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc1S)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O4S/c16-13-7-3-1-2-4-8(7)14(17)10-6-12(20)11(15(18)19)5-9(10)13/h1-6,20H,(H,18,19)
InChIKeyKOPQLUIGQHQLMH-UHFFFAOYSA-N
XLogP2.45
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid?
The IUPAC name of 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid (CID 154106700) is 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid.
What is the SMILES notation for 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid?
The canonical SMILES for 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid is O=C(O)c1cc2c(cc1S)C(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid?
The InChIKey is KOPQLUIGQHQLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O4S/c16-13-7-3-1-2-4-8(7)14(17)10-6-12(20)11(15(18)19)5-9(10)13/h1-6,20H,(H,18,19).
What are the key properties of 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid?
9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-3-sulfanylanthracene-2-carboxylic acid is sourced from PubChem (CID 154106700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).