ChemFOnt: Showing chemical card for [2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid (CFc000115657)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:22 UTC

Chemfont ID

CFc000115657

Molecule Identification

Common Name

[2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

Definition

[2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-hydroxy-4-(prop-2-en-1-yl)phenyl benzoate. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-(Benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonate	Generator
[2-(Benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulphonate	Generator
[2-(Benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₄O₆S

Average Molecular Weight

334.34

Monoisotopic Molecular Weight

334.051109345

IUPAC Name

[2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

Traditional Name

[2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

OS(=O)(=O)OC1=C(OC(=O)C2=CC=CC=C2)C=CC(CC=C)=C1

InChI Identifier

InChI=1S/C16H14O6S/c1-2-6-12-9-10-14(15(11-12)22-23(18,19)20)21-16(17)13-7-4-3-5-8-13/h2-5,7-11H,1,6H2,(H,18,19,20)

InChI Key

VKVZDHFBVATPPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135248)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	0.35	ALOGPS
logP	3.95	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.12 m³·mol⁻¹	ChemAxon
Polarizability	32.3 Å³	ChemAxon
Number of Rings	2	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

HMDB0135248

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092228

KNApSAcK ID

Not Available

Chemspider ID

74853775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131838872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid (CFc000115657)

MOL for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

PDB for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

SMILES for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

INCHI for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

Structure for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000115657 ([2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid)