ChemFOnt: Showing chemical card for {8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid (CFc000148756)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:01 UTC

Chemfont ID

CFc000148756

Molecule Identification

Common Name

{8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid

Definition

{8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic 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 very few articles have been published on {8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonate	Generator
{8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulphonate	Generator
{8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₁₆O₉S

Average Molecular Weight

432.4

Monoisotopic Molecular Weight

432.051503269

IUPAC Name

{8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid

Traditional Name

{8,8'-dihydroxy-1,1',4'-trioxo-2H,2'H,3H,3'H,4H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=CC2=C1C(=O)C(CC2OS(O)(=O)=O)C1CC(=O)C2=C(C(O)=CC=C2)C1=O

InChI Identifier

InChI=1S/C20H16O9S/c21-13-5-1-3-9-15(23)7-11(19(24)17(9)13)12-8-16(29-30(26,27)28)10-4-2-6-14(22)18(10)20(12)25/h1-6,11-12,16,21-22H,7-8H2,(H,26,27,28)

InChI Key

RYQBDHDFSKGKIT-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
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	0.9	ALOGPS
logP	2.67	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.05 m³·mol⁻¹	ChemAxon
Polarizability	39.15 Å³	ChemAxon
Number of Rings	4	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

HMDB0168348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 {8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid (CFc000148756)

MOL for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

3D MOL for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

3D SDF for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

3D-SDF for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

PDB for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

3D PDB for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

SMILES for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

INCHI for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

Structure for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)

3D Structure for CFc000148756 ({8,8'-dihydroxy-1,1',4'-trioxo-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-binaphthalene]-4-yl}oxidanesulfonic acid)