ChemFOnt: Showing chemical card for [(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid (CFc000147277)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:25 UTC

Chemfont ID

CFc000147277

Molecule Identification

Common Name

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

Definition

SCHEMBL16160709 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on SCHEMBL16160709.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₄O₈S

Average Molecular Weight

270.25

Monoisotopic Molecular Weight

270.040938585

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H14O8S/c1-3-14-7(9)5-6(8(10)15-4-2)16-17(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)

InChI Key

YWOVDSYPYAHMTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Carboxylic acid ester
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	3.91 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-0.053	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	53.9 m³·mol⁻¹	ChemAxon
Polarizability	24.25 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

HMDB0166869

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

117640353

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-1,4-dioxobutan-2-yl)oxy]sulfonic acid (CFc000147277)

MOL for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D MOL for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D SDF for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D-SDF for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

PDB for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D PDB for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

SMILES for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

INCHI for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

Structure for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)

3D Structure for CFc000147277 ([(1,4-diethoxy-1,4-dioxobutan-2-yl)oxy]sulfonic acid)