ChemFOnt: Showing chemical card for {[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid (CFc000109116)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:45 UTC

Chemfont ID

CFc000109116

Molecule Identification

Common Name

{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid

Definition

{[1-(6,7-dimethoxy-2h-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(6,7-dimethoxy-2h-1,3-benzodioxol-5-yl)-2-hydroxypropanal. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonate	Generator
{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulphonate	Generator
{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₁₄O₉S

Average Molecular Weight

334.3

Monoisotopic Molecular Weight

334.035853205

IUPAC Name

{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid

Traditional Name

[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxysulfonic acid

CAS Registry Number

None

SMILES

COC1=C(OC)C(CC(OS(O)(=O)=O)C=O)=CC2=C1OCO2

InChI Identifier

InChI=1S/C12H14O9S/c1-17-10-7(3-8(5-13)21-22(14,15)16)4-9-11(12(10)18-2)20-6-19-9/h4-5,8H,3,6H2,1-2H3,(H,14,15,16)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128707)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.09 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	0.39	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	71.22 m³·mol⁻¹	ChemAxon
Polarizability	29.94 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

HMDB0128707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087558

KNApSAcK ID

Not Available

Chemspider ID

74852322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131835006

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid (CFc000109116)

MOL for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

PDB for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

SMILES for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

INCHI for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

Structure for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000109116 ({[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropan-2-yl]oxy}sulfonic acid)