ChemFOnt: Showing chemical card for 2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid (CFc000148743)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:00 UTC

Chemfont ID

CFc000148743

Molecule Identification

Common Name

2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid

Definition

2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₀H₁₆O₁₀S

Average Molecular Weight

448.4

Monoisotopic Molecular Weight

448.046417889

IUPAC Name

2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C1CC(=O)C2=C(C(O)=CC=C2)C1=O)C(=O)C1=C(C=CC=C1OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H16O10S/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/h2-7,9,12,21H,8H2,1H3,(H,25,26)(H,27,28,29)

InChI Key

NBRCNJRKYVBNDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Naphthoquinone
Phenylsulfate
Naphthalene
Tetralin
Arylsulfate
Benzoic acid
Phenylpropane
Benzoic acid or derivatives
Quinone
Benzoyl
Aryl alkyl ketone
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Monocyclic benzene moiety
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
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	0.12 g/L	ALOGPS
logP	0.96	ALOGPS
logP	2.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.4	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	105.56 m³·mol⁻¹	ChemAxon
Polarizability	40.18 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

HMDB0168335

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-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid (CFc000148743)

MOL for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

3D MOL for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

3D SDF for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

3D-SDF for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

PDB for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

3D PDB for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

SMILES for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

INCHI for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

Structure for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)

3D Structure for CFc000148743 (2-[2-(8-hydroxy-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]-3-(sulfooxy)benzoic acid)