ChemFOnt: Showing chemical card for (4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid (CFc000146708)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:28 UTC

Chemfont ID

CFc000146708

Molecule Identification

Common Name

(4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid

Definition

(4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on (4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z)-5-(2H-1,3-Benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoate	Generator
(4Z)-5-(2H-1,3-Benzodioxol-5-yl)-3-(sulphooxy)pent-4-enoate	Generator
(4Z)-5-(2H-1,3-Benzodioxol-5-yl)-3-(sulphooxy)pent-4-enoic acid	Generator

Chemical Formula

C₁₂H₁₂O₈S

Average Molecular Weight

316.28

Monoisotopic Molecular Weight

316.02528852

IUPAC Name

(4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid

Traditional Name

(4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(CC(O)=O)OS(O)(=O)=O)=C(/[H])C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C12H12O8S/c13-12(14)6-9(20-21(15,16)17)3-1-8-2-4-10-11(5-8)19-7-18-10/h1-5,9H,6-7H2,(H,13,14)(H,15,16,17)/b3-1-

InChI Key

ZTJIALQOGRHAOV-IWQZZHSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Sulfated fatty acid
Benzodioxole
Styrene
Medium-chain fatty acid
Heterocyclic fatty acid
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	1.27	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	69.41 m³·mol⁻¹	ChemAxon
Polarizability	28.36 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

HMDB0166300

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 (4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid (CFc000146708)

MOL for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

3D MOL for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

3D SDF for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

3D-SDF for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

PDB for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

3D PDB for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

SMILES for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

INCHI for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

Structure for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)

3D Structure for CFc000146708 ((4Z)-5-(2H-1,3-benzodioxol-5-yl)-3-(sulfooxy)pent-4-enoic acid)