ChemFOnt: Showing chemical card for [1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid (CFc000143827)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:21:34 UTC

Chemfont ID

CFc000143827

Molecule Identification

Common Name

[1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid

Definition

[1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on [1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[1-(3-Methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonate	Generator
[1-(3-Methyl-4,5-dioxooxolan-2-yl)ethoxy]sulphonate	Generator
[1-(3-Methyl-4,5-dioxooxolan-2-yl)ethoxy]sulphonic acid	Generator

Chemical Formula

C₇H₁₀O₇S

Average Molecular Weight

238.21

Monoisotopic Molecular Weight

238.014723836

IUPAC Name

[1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid

Traditional Name

1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(OS(O)(=O)=O)C1OC(=O)C(=O)C1C

InChI Identifier

InChI=1S/C7H10O7S/c1-3-5(8)7(9)13-6(3)4(2)14-15(10,11)12/h3-4,6H,1-2H3,(H,10,11,12)

InChI Key

XVYVCVXICWPTED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

3-furanone
Gamma butyrolactone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.85 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	0.77	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.85 m³·mol⁻¹	ChemAxon
Polarizability	20.17 Å³	ChemAxon
Number of Rings	1	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

HMDB0163419

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-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid (CFc000143827)

MOL for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

3D MOL for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

3D SDF for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

3D-SDF for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

PDB for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

3D PDB for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

SMILES for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

INCHI for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

Structure for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)

3D Structure for CFc000143827 ([1-(3-methyl-4,5-dioxooxolan-2-yl)ethoxy]sulfonic acid)