ChemFOnt: Showing chemical card for 2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid (CFc000148684)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:54 UTC

Chemfont ID

CFc000148684

Molecule Identification

Common Name

2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid

Definition

2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic 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 2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-(8-Hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoate	Generator
2-[2-(8-Hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulphooxy)benzoate	Generator
2-[2-(8-Hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulphooxy)benzoic acid	Generator

Chemical Formula

C₂₀H₁₂O₁₀S

Average Molecular Weight

444.37

Monoisotopic Molecular Weight

444.01511776

IUPAC Name

2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid

Traditional Name

2-[2-(8-hydroxy-1,4-dioxonaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(C(=O)C(=C)C2=CC(=O)C3=C(C(O)=CC=C3)C2=O)C(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C20H12O10S/c1-9(12-8-14(22)10-4-2-6-13(21)16(10)19(12)24)18(23)17-11(20(25)26)5-3-7-15(17)30-31(27,28)29/h2-8,21H,1H2,(H,25,26)(H,27,28,29)

InChI Key

IBEHVAOEFCIJGX-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
Phenylsulfate
Arylsulfate
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Alpha-branched alpha,beta-unsaturated-ketone
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Acryloyl-group
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.018 g/L	ALOGPS
logP	1.19	ALOGPS
logP	2.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	172.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.21 m³·mol⁻¹	ChemAxon
Polarizability	39.3 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0168276

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 2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid (CFc000148684)

MOL for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

3D MOL for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

3D SDF for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

3D-SDF for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

PDB for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

3D PDB for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

SMILES for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

INCHI for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

Structure for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)

3D Structure for CFc000148684 (2-[2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)prop-2-enoyl]-3-(sulfooxy)benzoic acid)