ChemFOnt: Showing chemical card for [1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid (CFc000109803)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:45 UTC

Chemfont ID

CFc000109803

Molecule Identification

Common Name

[1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid

Definition

[1-(2h-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2h-1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)propan-1-one. 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-(2H-1,3-Benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonate	Generator
[1-(2H-1,3-Benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulphonate	Generator
[1-(2H-1,3-Benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulphonic acid	Generator

Chemical Formula

C₁₉H₁₆O₉S

Average Molecular Weight

420.39

Monoisotopic Molecular Weight

420.051503269

IUPAC Name

[1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxysulfonic acid

CAS Registry Number

None

SMILES

COC1=C(C=CC2=C1C=CO2)C(=O)CC(OS(O)(=O)=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C19H16O9S/c1-24-19-12(3-5-15-13(19)6-7-25-15)14(20)9-17(28-29(21,22)23)11-2-4-16-18(8-11)27-10-26-16/h2-8,17H,9-10H2,1H3,(H,21,22,23)

InChI Key

CYIYFWYQJYFZGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Butyrophenones

Direct Parent

Butyrophenones

Alternative Parents

Substituents

Butyrophenone
Benzodioxole
Benzofuran
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Furan
Heteroaromatic compound
Ketone
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129394)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.099 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.21 m³·mol⁻¹	ChemAxon
Polarizability	39.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0129394

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088245

KNApSAcK ID

Not Available

Chemspider ID

74852581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131835644

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-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid (CFc000109803)

MOL for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D MOL for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D SDF for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D-SDF for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

PDB for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D PDB for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

SMILES for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

INCHI for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

Structure for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D Structure for CFc000109803 ([1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)