9,10-dioxo-6-sulfoanthracene-2-carboxylic acid

C15H8O7S — CID 20530067

IUPAC9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)O)cc1C2=O
InChIInChI=1S/C15H8O7S/c16-13-10-4-2-8(23(20,21)22)6-12(10)14(17)9-3-1-7(15(18)19)5-11(9)13/h1-6H,(H,18,19)(H,20,21,22)
InChIKeyKOZQYRKONHAVML-UHFFFAOYSA-N
MW332.29 g/mol
LogP1.41
Rot. Bonds2

About 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid

9,10-dioxo-6-sulfoanthracene-2-carboxylic acid (PubChem CID 20530067) has the molecular formula C15H8O7S and a molecular weight of 332.29 g/mol. Its IUPAC name is 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
PubChem CID20530067
Molecular FormulaC15H8O7S
Molecular Weight332.29 g/mol
Exact Mass332.00
IUPAC Name9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)O)cc1C2=O
InChIInChI=1S/C15H8O7S/c16-13-10-4-2-8(23(20,21)22)6-12(10)14(17)9-3-1-7(15(18)19)5-11(9)13/h1-6H,(H,18,19)(H,20,21,22)
InChIKeyKOZQYRKONHAVML-UHFFFAOYSA-N
XLogP1.41
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523
3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid
CID 143084208
9,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid
CID 144801520
5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
CID 87378552
CID 87378552
9,10-dioxo-6-piperidin-1-ylanthracene-2-carboxylic acid
CID 154125331
9,10-dioxoanthracene-1,2,6-tricarboxylic acid
CID 150170730

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid?
The IUPAC name of 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid (CID 20530067) is 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid.
What is the SMILES notation for 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid?
The canonical SMILES for 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)O)cc1C2=O.
What is the InChIKey of 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid?
The InChIKey is KOZQYRKONHAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O7S/c16-13-10-4-2-8(23(20,21)22)6-12(10)14(17)9-3-1-7(15(18)19)5-11(9)13/h1-6H,(H,18,19)(H,20,21,22).
What are the key properties of 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid?
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid has a molecular weight of 332.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-6-sulfoanthracene-2-carboxylic acid is sourced from PubChem (CID 20530067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).