ChemFOnt: Showing chemical card for 2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid (CFc000132710)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:52 UTC

Chemfont ID

CFc000132710

Molecule Identification

Common Name

2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid

Definition

2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic 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 2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoate	Generator
2-(Sulphooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoate	Generator
2-(Sulphooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid	Generator

Chemical Formula

C₁₆H₁₀O₁₁S

Average Molecular Weight

410.31

Monoisotopic Molecular Weight

409.994382316

IUPAC Name

2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid

Traditional Name

2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(OS(O)(=O)=O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C16H10O11S/c17-7-4-9(18)12-11(5-7)26-15(14(20)13(12)19)6-1-2-8(16(21)22)10(3-6)27-28(23,24)25/h1-5,17-18,20H,(H,21,22)(H,23,24,25)

InChI Key

ILEDWBZSBVSBOP-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
Hydroxyflavonoid
7-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Chromone
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Pyran
Sulfuric acid monoester
Sulfate-ester
Heteroaromatic compound
Organic sulfuric acid or derivatives
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	0.29 g/L	ALOGPS
logP	0.54	ALOGPS
logP	1.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.13 m³·mol⁻¹	ChemAxon
Polarizability	36.01 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

HMDB0152302

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 2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid (CFc000132710)

MOL for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

3D MOL for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

3D SDF for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

3D-SDF for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

PDB for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

3D PDB for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

SMILES for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

INCHI for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

Structure for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)

3D Structure for CFc000132710 (2-(sulfooxy)-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)benzoic acid)