ChemFOnt: Showing chemical card for {[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid (CFc000131903)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:24 UTC

Chemfont ID

CFc000131903

Molecule Identification

Common Name

{[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid

Definition

{[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Based on a literature review very few articles have been published on {[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonate	Generator
{[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulphonate	Generator
{[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₆H₁₂O₁₀S

Average Molecular Weight

396.32

Monoisotopic Molecular Weight

396.01511776

IUPAC Name

{[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid

Traditional Name

[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(COS(O)(=O)=O)=CC(O)=C2O

InChI Identifier

InChI=1S/C16H12O10S/c17-9-3-1-7(2-4-9)16-14(21)13(20)11-12(19)10(18)5-8(15(11)26-16)6-25-27(22,23)24/h1-5,17-19,21H,6H2,(H,22,23,24)

InChI Key

XGAQPCJZDBPOTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Pyran
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Polyol
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	0.55 g/L	ALOGPS
logP	0.56	ALOGPS
logP	1.75	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.69 m³·mol⁻¹	ChemAxon
Polarizability	35.91 Å³	ChemAxon
Number of Rings	3	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

HMDB0151494

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 {[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid (CFc000131903)

MOL for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

3D MOL for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

3D SDF for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

3D-SDF for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

PDB for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

3D PDB for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

SMILES for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

INCHI for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

Structure for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)

3D Structure for CFc000131903 ({[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]methoxy}sulfonic acid)