ChemFOnt: Showing chemical card for 1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo- (CFc000225128)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:14 UTC

Chemfont ID

CFc000225128

Molecule Identification

Common Name

1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-

Definition

1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-, also known as beta-naphthoquinone-4-sulfonic acid or 3,4-dihydro-3,4-dioxo-1-naphthalenesulfonic acid, belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review a significant number of articles have been published on 1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Naphthoquinone-4-sulphonic acid	ChEBI
3,4-Dihydro-3,4-dioxo-1-naphthalenesulfonic acid	ChEBI
3,4-Dihydro-3,4-dioxonaphthalene-1-sulphonic acid	ChEBI
beta-Naphthoquinone-4-sulfonic acid	ChEBI
1,2-Naphthoquinone-4-sulfonate	Generator
1,2-Naphthoquinone-4-sulfonic acid	Generator
1,2-Naphthoquinone-4-sulphonate	Generator
3,4-Dihydro-3,4-dioxo-1-naphthalenesulfonate	Generator
3,4-Dihydro-3,4-dioxo-1-naphthalenesulphonate	Generator
3,4-Dihydro-3,4-dioxo-1-naphthalenesulphonic acid	Generator
3,4-Dihydro-3,4-dioxonaphthalene-1-sulfonate	Generator
3,4-Dihydro-3,4-dioxonaphthalene-1-sulfonic acid	Generator
3,4-Dihydro-3,4-dioxonaphthalene-1-sulphonate	Generator
b-Naphthoquinone-4-sulfonate	Generator
b-Naphthoquinone-4-sulfonic acid	Generator
b-Naphthoquinone-4-sulphonate	Generator
b-Naphthoquinone-4-sulphonic acid	Generator
beta-Naphthoquinone-4-sulfonate	Generator
beta-Naphthoquinone-4-sulphonate	Generator
beta-Naphthoquinone-4-sulphonic acid	Generator
Β-naphthoquinone-4-sulfonate	Generator
Β-naphthoquinone-4-sulfonic acid	Generator
Β-naphthoquinone-4-sulphonate	Generator
Β-naphthoquinone-4-sulphonic acid	Generator
1,2-Naphthoquinone-4-sulfonate, sodium salt	HMDB
3,4-Dioxo-3,4-dihydronaphthalene-1-sulfonate	HMDB
3,4-Dioxo-3,4-dihydronaphthalene-1-sulphonate	HMDB
3,4-Dioxo-3,4-dihydronaphthalene-1-sulphonic acid	HMDB

Chemical Formula

C₁₀H₆O₅S

Average Molecular Weight

238.21

Monoisotopic Molecular Weight

237.993594467

IUPAC Name

3,4-dioxo-3,4-dihydronaphthalene-1-sulfonic acid

Traditional Name

3,4-dioxonaphthalene-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC(=O)C(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)

InChI Key

PZTGRDMCBZUJDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Quinone
Aryl ketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Ketone
Cyclic ketone
Carbonyl group
Organic oxide
Organosulfur compound
Organooxygen compound
Organic oxygen compound
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	0.4 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	0.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-8.9	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	56.7 m³·mol⁻¹	ChemAxon
Polarizability	20.87 Å³	ChemAxon
Number of Rings	2	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

HMDB0245592

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10637

PDB ID

Not Available

ChEBI ID

137378

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo- (CFc000225128)

MOL for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

3D MOL for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

3D SDF for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

3D-SDF for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

PDB for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

3D PDB for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

SMILES for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

INCHI for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

Structure for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)

3D Structure for CFc000225128 (1-Naphthalenesulfonic acid, 3,4-dihydro-3,4-dioxo-)