ChemFOnt: Showing chemical card for ({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid (CFc000111801)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:41 UTC

Chemfont ID

CFc000111801

Molecule Identification

Common Name

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

Definition

({1-[2-(2h-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[2-(2h-1,3-benzodioxol-5-yl)-1-benzofuran-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-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonate	Generator
({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulphonate	Generator
({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₁₈H₁₄O₈S

Average Molecular Weight

390.36

Monoisotopic Molecular Weight

390.040938585

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC(CC1=CC2=C(OC(=C2)C2=CC3=C(OCO3)C=C2)C=C1)C=O

InChI Identifier

InChI=1S/C18H14O8S/c19-9-14(26-27(20,21)22)6-11-1-3-15-13(5-11)8-17(25-15)12-2-4-16-18(7-12)24-10-23-16/h1-5,7-9,14H,6,10H2,(H,20,21,22)

InChI Key

ZRTKVUYBYLUZKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Benzodioxole
Benzofuran
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Furan
Heteroaromatic compound
Organic sulfuric acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aldehyde
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131392)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.83	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.15 m³·mol⁻¹	ChemAxon
Polarizability	38.21 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

HMDB0131392

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-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid (CFc000111801)

MOL for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

3D MOL for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

3D SDF for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

3D-SDF for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

PDB for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

3D PDB for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

SMILES for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

INCHI for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

Structure for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)

3D Structure for CFc000111801 (({1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]-3-oxopropan-2-yl}oxy)sulfonic acid)