ChemFOnt: Showing chemical card for 2,4-dioxo-5-(sulfooxy)hexanoic acid (CFc000161045)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:01 UTC

Chemfont ID

CFc000161045

Molecule Identification

Common Name

2,4-dioxo-5-(sulfooxy)hexanoic acid

Definition

2,4-dioxo-5-(sulfooxy)hexanoic 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 2,4-dioxo-5-(sulfooxy)hexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dioxo-5-(sulfooxy)hexanoate	Generator
2,4-Dioxo-5-(sulphooxy)hexanoate	Generator
2,4-Dioxo-5-(sulphooxy)hexanoic acid	Generator

Chemical Formula

C₆H₈O₈S

Average Molecular Weight

240.18

Monoisotopic Molecular Weight

239.993988392

IUPAC Name

2,4-dioxo-5-(sulfooxy)hexanoic acid

Traditional Name

2,4-dioxo-5-(sulfooxy)hexanoic acid

CAS Registry Number

Not Available

SMILES

CC(OS(O)(=O)=O)C(=O)CC(=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O8S/c1-3(14-15(11,12)13)4(7)2-5(8)6(9)10/h3H,2H2,1H3,(H,9,10)(H,11,12,13)

InChI Key

UHBDVVRORCYNKQ-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
Medium-chain keto acid
3-acylpyruvic acid
Gamma-keto acid
1,3-diketone
Sulfuric acid ester
Alkyl sulfate
1,3-dicarbonyl compound
Sulfate-ester
Sulfuric acid monoester
Keto acid
Alpha-keto acid
Organic sulfuric acid or derivatives
Alpha-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.58 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	0.094	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.07 m³·mol⁻¹	ChemAxon
Polarizability	18.99 Å³	ChemAxon
Number of Rings	0	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

HMDB0180637

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 2,4-dioxo-5-(sulfooxy)hexanoic acid (CFc000161045)

MOL for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

3D MOL for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

3D SDF for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

3D-SDF for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

PDB for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

3D PDB for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

SMILES for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

INCHI for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

Structure for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)

3D Structure for CFc000161045 (2,4-dioxo-5-(sulfooxy)hexanoic acid)