ChemFOnt: Showing chemical card for 2-Anthraquinonesulfonic acid (CFc000224567)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:10 UTC

Chemfont ID

CFc000224567

Molecule Identification

Common Name

2-Anthraquinonesulfonic acid

Definition

9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,10-Dioxo-9,10-dihydroanthracene-2-sulfonate	Generator
9,10-Dioxo-9,10-dihydroanthracene-2-sulphonate	Generator
9,10-Dioxo-9,10-dihydroanthracene-2-sulphonic acid	Generator
Anthraquinone sulfonate, potassium salt	MeSH
Anthraquinone sulfonate	MeSH
Anthraquinone-2-sulfonic acid	MeSH
9,10-Anthraquinone-2-sulfonate	MeSH
Anthraquinone sulfonate, sodium salt	MeSH
2-Anthraquinonesulfonate	Generator
2-Anthraquinonesulphonate	Generator
2-Anthraquinonesulphonic acid	Generator

Chemical Formula

C₁₄H₈O₅S

Average Molecular Weight

288.275

Monoisotopic Molecular Weight

288.009244056

IUPAC Name

9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

Traditional Name

9,10-dioxoanthracene-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)

InChI Key

MMNWSHJJPDXKCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aryl ketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Ketone
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	0.54	ALOGPS
logP	2.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.51 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.77 m³·mol⁻¹	ChemAxon
Polarizability	27.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245031

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Anthraquinonesulfonic acid (CFc000224567)

MOL for CFc000224567 (2-Anthraquinonesulfonic acid)

3D MOL for CFc000224567 (2-Anthraquinonesulfonic acid)

3D SDF for CFc000224567 (2-Anthraquinonesulfonic acid)

3D-SDF for CFc000224567 (2-Anthraquinonesulfonic acid)

PDB for CFc000224567 (2-Anthraquinonesulfonic acid)

3D PDB for CFc000224567 (2-Anthraquinonesulfonic acid)

SMILES for CFc000224567 (2-Anthraquinonesulfonic acid)

INCHI for CFc000224567 (2-Anthraquinonesulfonic acid)

Structure for CFc000224567 (2-Anthraquinonesulfonic acid)

3D Structure for CFc000224567 (2-Anthraquinonesulfonic acid)