ChemFOnt: Showing chemical card for 8-Hydroxyquinoline-5-sulfonic acid (CFc000226980)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:40 UTC

Chemfont ID

CFc000226980

Molecule Identification

Common Name

8-Hydroxyquinoline-5-sulfonic acid

Definition

8-Hydroxyquinoline-5-sulfonic acid, also known as copper 8-oxyquinoline sulfonate, belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. 8-Hydroxyquinoline-5-sulfonic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 8-Hydroxyquinoline-5-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Hydroxyquinoline-5-sulfonate	Generator
8-Hydroxyquinoline-5-sulphonate	Generator
8-Hydroxyquinoline-5-sulphonic acid	Generator
8-Quinolinol-5-sulfonic acid	HMDB
Oxine-5-sulfonic acid	HMDB
8-Hydroxyquinoline-5-sulfonic acid, monosodium salt	HMDB
Copper 8-oxyquinoline sulfonate	HMDB
8-Hydroxyquinoline-5-sulfonic acid, monopotassium salt	HMDB

Chemical Formula

C₉H₇NO₄S

Average Molecular Weight

225.221

Monoisotopic Molecular Weight

225.009578407

IUPAC Name

8-hydroxyquinoline-5-sulfonic acid

Traditional Name

8-hydroxyquinoline-5-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)

InChI Key

LGDFHDKSYGVKDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

Hydroxyquinoline
8-hydroxyquinoline
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Organosulfonic acid
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.81 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-4	ChemAxon
pKa (Strongest Basic)	3.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.49 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.58 m³·mol⁻¹	ChemAxon
Polarizability	20.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247444

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-Hydroxyquinoline-5-sulfonic acid (CFc000226980)

MOL for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

3D MOL for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

3D SDF for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

3D-SDF for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

PDB for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

3D PDB for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

SMILES for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

INCHI for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

Structure for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)

3D Structure for CFc000226980 (8-Hydroxyquinoline-5-sulfonic acid)