ChemFOnt: Showing chemical card for [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid (CFc000135352)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:14 UTC

Chemfont ID

CFc000135352

Molecule Identification

Common Name

[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid

Definition

[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic 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 a significant number of articles have been published on [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[5-(1,2-Dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonate	Generator
[5-(1,2-Dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulphonate	Generator
[5-(1,2-Dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₆H₈O₉S

Average Molecular Weight

256.18

Monoisotopic Molecular Weight

255.988903012

IUPAC Name

[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid

Traditional Name

[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C1OC(=O)C(OS(O)(=O)=O)C1=O

InChI Identifier

InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H,11,12,13)

InChI Key

GFAVWDDQIOMTKZ-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
1,3-dicarbonyl compound
Alkyl sulfate
Sulfuric acid ester
Oxolane
Organic sulfuric acid or derivatives
Cyclic ketone
1,2-diol
Carboxylic acid ester
Secondary alcohol
Ketone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen 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	59.8 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.9	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.08 m³·mol⁻¹	ChemAxon
Polarizability	20.02 Å³	ChemAxon
Number of Rings	1	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

HMDB0154944

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8098066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9922431

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid (CFc000135352)

MOL for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000135352 ([5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxidanesulfonic acid)