ChemFOnt: Showing chemical card for 3-(3,5-Dihydroxyphenyl)propionic acid sulfate (CFc000338225)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:33 UTC

Chemfont ID

CFc000338225

Molecule Identification

Common Name

3-(3,5-Dihydroxyphenyl)propionic acid sulfate

Definition

3-(3,5-Dihydroxyphenyl)propionic acid sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 3-(3,5-Dihydroxyphenyl)propionic acid sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,5-Dihydroxyphenyl)propionate sulfate	Generator
3-(3,5-Dihydroxyphenyl)propionate sulphate	Generator
3-(3,5-Dihydroxyphenyl)propionic acid sulfuric acid	Generator
3-(3,5-Dihydroxyphenyl)propionic acid sulphuric acid	Generator
3-[3-Hydroxy-4-(sulfooxy)phenyl]propanoate	Generator
3-[3-Hydroxy-4-(sulphooxy)phenyl]propanoate	Generator
3-[3-Hydroxy-4-(sulphooxy)phenyl]propanoic acid	Generator

Chemical Formula

C₉H₁₀O₇S

Average Molecular Weight

262.23

Monoisotopic Molecular Weight

262.014723836

IUPAC Name

3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid

Traditional Name

3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

InChI Key

WEPNMLSXEATIJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Nut

Nuts (FooDB: )

Cocoa and cocoa product

Cocoa and cocoa products (FooDB: )

Coffee and coffee product

Coffee product

Coffee products (FooDB: )

Tea

Tea products (FooDB: )

Fat and oil

Olive oil (FooDB: )

Fruit

Fruits (FooDB: )

Vegetable

Vegetables (FooDB: )

Legumes (FooDB: )

Cereal and cereal product

Cereal product

Whole grain cereal products (FooDB: )

Beverage

Alcoholic beverage

Red wine (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.83 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	1.62	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.92 m³·mol⁻¹	ChemAxon
Polarizability	23.16 Å³	ChemAxon
Number of Rings	1	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

HMDB0240404

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093607

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

49844183

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,5-Dihydroxyphenyl)propionic acid sulfate (CFc000338225)

MOL for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

3D MOL for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

3D SDF for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

3D-SDF for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

PDB for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

3D PDB for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

SMILES for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

INCHI for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

Structure for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

3D Structure for CFc000338225 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)