ChemFOnt: Showing chemical card for {[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid (CFc000147047)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:02 UTC

Chemfont ID

CFc000147047

Molecule Identification

Common Name

{[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid

Definition

{[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on {[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonate	Generator
{[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulphonate	Generator
{[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₀H₁₀O₇S

Average Molecular Weight

274.24

Monoisotopic Molecular Weight

274.014723836

IUPAC Name

{[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid

Traditional Name

[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC(CC1=CC2=C(OCO2)C=C1)C=O

InChI Identifier

InChI=1S/C10H10O7S/c11-5-8(17-18(12,13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-2,4-5,8H,3,6H2,(H,12,13,14)

InChI Key

IDQJBQRLQLZPTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Acetal
Oxacycle
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.02 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	0.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.29 m³·mol⁻¹	ChemAxon
Polarizability	24.33 Å³	ChemAxon
Number of Rings	2	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

HMDB0166639

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-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid (CFc000147047)

MOL for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

PDB for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

SMILES for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

INCHI for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

Structure for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000147047 ({[1-(2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)