ChemFOnt: Showing chemical card for 4-hydroxybenzoic acid 4-O-sulphate (CFc000338088)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:19 UTC

Chemfont ID

CFc000338088

Molecule Identification

Common Name

4-hydroxybenzoic acid 4-O-sulphate

Definition

4-hydroxybenzoic acid 4-o-sulphate, also known as 4-sulfooxybenzoic acid, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-hydroxybenzoic acid 4-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-hydroxybenzoic acid 4-o-sulphate can be found primarily in urine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxybenzoate-4-O-sulfate	Generator
4-Hydroxybenzoate-4-O-sulphate	Generator
4-Hydroxybenzoic acid-4-O-sulfuric acid	Generator
4-Hydroxybenzoic acid-4-O-sulphuric acid	Generator
4-(Sulfooxy)benzoate	Generator
4-(Sulphooxy)benzoate	Generator
4-(Sulphooxy)benzoic acid	Generator
4-Hydroxybenzoate 4-O-sulfate	Generator
4-Hydroxybenzoate 4-O-sulphate	Generator
4-Hydroxybenzoic acid 4-O-sulfuric acid	Generator
4-Hydroxybenzoic acid 4-O-sulphuric acid	Generator

Chemical Formula

C₇H₆O₆S

Average Molecular Weight

218.184

Monoisotopic Molecular Weight

217.988508614

IUPAC Name

4-(sulfooxy)benzoic acid

Traditional Name

4-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

InChI Key

RJTYSXVYCZAUHE-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

Phenylsulfate
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (FooDB: )

Source

Endogenous

Endogenous (FooDB: )

Exogenous

Food

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: )

Nut

Nuts (FooDB: )

Beverage

Alcoholic beverage

Red wine (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.78 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	0.85	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.29 m³·mol⁻¹	ChemAxon
Polarizability	18.27 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

HMDB0059982

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031313

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

18690341

PDB ID

Not Available

ChEBI ID

88700

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxybenzoic acid 4-O-sulphate (CFc000338088)

MOL for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

3D MOL for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

3D SDF for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

3D-SDF for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

PDB for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

3D PDB for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

SMILES for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

INCHI for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

Structure for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)

3D Structure for CFc000338088 (4-hydroxybenzoic acid 4-O-sulphate)