ChemFOnt: Showing chemical card for [1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid (CFc000135344)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:13 UTC

Chemfont ID

CFc000135344

Molecule Identification

Common Name

[1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid

Definition

[1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]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-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[1-(3,4-Dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonate	Generator
[1-(3,4-Dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulphonate	Generator
[1-(3,4-Dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulphonic acid	Generator

Chemical Formula

C₆H₁₀O₉S

Average Molecular Weight

258.2

Monoisotopic Molecular Weight

258.004553076

IUPAC Name

[1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid

Traditional Name

1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCC(OS(O)(=O)=O)C1OC(=O)C(O)C1O

InChI Identifier

InChI=1S/C6H10O9S/c7-1-2(15-16(11,12)13)5-3(8)4(9)6(10)14-5/h2-5,7-9H,1H2,(H,11,12,13)

InChI Key

WWWPNZNBYYJNET-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

Gamma butyrolactone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Primary alcohol
Organooxygen compound
Alcohol
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	82.4 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.6	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.77 m³·mol⁻¹	ChemAxon
Polarizability	20.62 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

HMDB0154936

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-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid (CFc000135344)

MOL for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

3D MOL for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

3D SDF for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

3D-SDF for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

PDB for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

3D PDB for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

SMILES for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

INCHI for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

Structure for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)

3D Structure for CFc000135344 ([1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]sulfonic acid)