ChemFOnt: Showing chemical card for 5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid (CFc000150016)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:21 UTC

Chemfont ID

CFc000150016

Molecule Identification

Common Name

5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid

Definition

5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic 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 5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(2H-1,3-Benzodioxol-5-yl)-2-(sulfooxy)pentanoate	Generator
5-(2H-1,3-Benzodioxol-5-yl)-2-(sulphooxy)pentanoate	Generator
5-(2H-1,3-Benzodioxol-5-yl)-2-(sulphooxy)pentanoic acid	Generator

Chemical Formula

C₁₂H₁₄O₈S

Average Molecular Weight

318.3

Monoisotopic Molecular Weight

318.040938585

IUPAC Name

5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid

Traditional Name

5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CCCC1=CC2=C(OCO2)C=C1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H14O8S/c13-12(14)10(20-21(15,16)17)3-1-2-8-4-5-9-11(6-8)19-7-18-9/h4-6,10H,1-3,7H2,(H,13,14)(H,15,16,17)

InChI Key

CESXQCRZVHRKGH-UHFFFAOYSA-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
Medium-chain fatty acid
Heterocyclic fatty acid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.87 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	1.75	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2	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	7	ChemAxon
Refractivity	68.42 m³·mol⁻¹	ChemAxon
Polarizability	29.32 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

HMDB0169608

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 5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid (CFc000150016)

MOL for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

3D MOL for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

3D SDF for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

3D-SDF for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

PDB for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

3D PDB for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

SMILES for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

INCHI for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

Structure for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)

3D Structure for CFc000150016 (5-(2H-1,3-benzodioxol-5-yl)-2-(sulfooxy)pentanoic acid)