ChemFOnt: Showing chemical card for (4-oxooxolan-3-yl)oxidanesulfonic acid (CFc000164850)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:49 UTC

Chemfont ID

CFc000164850

Molecule Identification

Common Name

(4-oxooxolan-3-yl)oxidanesulfonic acid

Definition

(4-oxooxolan-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review a significant number of articles have been published on (4-oxooxolan-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Oxooxolan-3-yl)oxidanesulfonate	Generator
(4-Oxooxolan-3-yl)oxidanesulphonate	Generator
(4-Oxooxolan-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₄H₆O₆S

Average Molecular Weight

182.15

Monoisotopic Molecular Weight

181.988509087

IUPAC Name

(4-oxooxolan-3-yl)oxidanesulfonic acid

Traditional Name

(4-oxooxolan-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1COCC1=O

InChI Identifier

InChI=1S/C4H6O6S/c5-3-1-9-2-4(3)10-11(6,7)8/h4H,1-2H2,(H,6,7,8)

InChI Key

IFCRKUVTBYZWLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Furanones

Alternative Parents

Substituents

3-furanone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Ketone
Cyclic ketone
Ether
Dialkyl ether
Oxacycle
Carbonyl group
Organooxygen compound
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	34.9 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.8	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.12 m³·mol⁻¹	ChemAxon
Polarizability	14.39 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

HMDB0184572

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 (4-oxooxolan-3-yl)oxidanesulfonic acid (CFc000164850)

MOL for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

PDB for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

SMILES for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

INCHI for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

Structure for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000164850 ((4-oxooxolan-3-yl)oxidanesulfonic acid)