ChemFOnt: Showing chemical card for (5-oxooxolan-3-yl)oxidanesulfonic acid (CFc000158661)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:46:08 UTC

Chemfont ID

CFc000158661

Molecule Identification

Common Name

(5-oxooxolan-3-yl)oxidanesulfonic acid

Definition

SCHEMBL17469680 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₆O₆S

Average Molecular Weight

182.15

Monoisotopic Molecular Weight

181.988509087

IUPAC Name

(5-oxooxolan-3-yl)oxidanesulfonic acid

Traditional Name

(5-oxooxolan-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1COC(=O)C1

InChI Identifier

InChI=1S/C4H6O6S/c5-4-1-3(2-9-4)10-11(6,7)8/h3H,1-2H2,(H,6,7,8)

InChI Key

YYUBQPNNBVSXSD-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	31 g/L	ALOGPS
logP	-2	ALOGPS
logP	-0.71	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	31.51 m³·mol⁻¹	ChemAxon
Polarizability	14.43 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

HMDB0178253

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

118687544

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (5-oxooxolan-3-yl)oxidanesulfonic acid (CFc000158661)

MOL for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

PDB for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

SMILES for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

INCHI for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

Structure for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000158661 ((5-oxooxolan-3-yl)oxidanesulfonic acid)