9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid

C22H12O9S — CID 12983386

IUPAC9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(=O)c1cc(-c3ccc(S(=O)(=O)O)cc3)ccc1C2=O
InChIInChI=1S/C22H12O9S/c23-19-13-6-3-11(10-1-4-12(5-2-10)32(29,30)31)7-14(13)20(24)16-9-18(22(27)28)17(21(25)26)8-15(16)19/h1-9H,(H,25,26)(H,27,28)(H,29,30,31)
InChIKeyFOXMZJWKVSBVPF-UHFFFAOYSA-N
MW452.40 g/mol
LogP2.77
Rot. Bonds4

About 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid

9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid (PubChem CID 12983386) has the molecular formula C22H12O9S and a molecular weight of 452.40 g/mol. Its IUPAC name is 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid
PubChem CID12983386
Molecular FormulaC22H12O9S
Molecular Weight452.40 g/mol
Exact Mass452.02
IUPAC Name9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(=O)c1cc(-c3ccc(S(=O)(=O)O)cc3)ccc1C2=O
InChIInChI=1S/C22H12O9S/c23-19-13-6-3-11(10-1-4-12(5-2-10)32(29,30)31)7-14(13)20(24)16-9-18(22(27)28)17(21(25)26)8-15(16)19/h1-9H,(H,25,26)(H,27,28)(H,29,30,31)
InChIKeyFOXMZJWKVSBVPF-UHFFFAOYSA-N
XLogP2.77
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid?
The IUPAC name of 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid (CID 12983386) is 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid.
What is the SMILES notation for 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid?
The canonical SMILES for 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)C(=O)c1cc(-c3ccc(S(=O)(=O)O)cc3)ccc1C2=O.
What is the InChIKey of 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid?
The InChIKey is FOXMZJWKVSBVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O9S/c23-19-13-6-3-11(10-1-4-12(5-2-10)32(29,30)31)7-14(13)20(24)16-9-18(22(27)28)17(21(25)26)8-15(16)19/h1-9H,(H,25,26)(H,27,28)(H,29,30,31).
What are the key properties of 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid?
9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid has a molecular weight of 452.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-6-(4-sulfophenyl)anthracene-2,3-dicarboxylic acid is sourced from PubChem (CID 12983386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).