ChemFOnt: Showing chemical card for [(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid (CFc000144438)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:34 UTC

Chemfont ID

CFc000144438

Molecule Identification

Common Name

[(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid

Definition

[(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review a significant number of articles have been published on [(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(1,4-Diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonate	Generator
[(1,4-Diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulphonate	Generator
[(1,4-Diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₈H₁₄O₉S

Average Molecular Weight

286.25

Monoisotopic Molecular Weight

286.035853205

IUPAC Name

[(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid

Traditional Name

(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(O)C(OS(O)(=O)=O)C(=O)OCC

InChI Identifier

InChI=1S/C8H14O9S/c1-3-15-7(10)5(9)6(8(11)16-4-2)17-18(12,13)14/h5-6,9H,3-4H2,1-2H3,(H,12,13,14)

InChI Key

GGDGCDXKENODQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	8.25 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.77	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	55.24 m³·mol⁻¹	ChemAxon
Polarizability	24.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0164030

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 [(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid (CFc000144438)

MOL for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D MOL for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D SDF for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D-SDF for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

PDB for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D PDB for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

SMILES for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

INCHI for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

Structure for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D Structure for CFc000144438 ([(1,4-diethoxy-3-hydroxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)