ChemFOnt: Showing chemical card for 4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid (CFc000128529)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:00 UTC

Chemfont ID

CFc000128529

Molecule Identification

Common Name

4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid

Definition

4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. Based on a literature review very few articles have been published on 4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(6,7-Dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoate	Generator
4-[(6,7-Dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulphooxy)benzoate	Generator
4-[(6,7-Dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulphooxy)benzoic acid	Generator

Chemical Formula

C₁₆H₁₀O₁₁S

Average Molecular Weight

410.31

Monoisotopic Molecular Weight

409.994382316

IUPAC Name

4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid

Traditional Name

4-[(6,7-dihydroxy-2-oxochromen-3-yl)oxy]-3-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(OS(O)(=O)=O)=C(OC2=CC3=C(OC2=O)C=C(O)C(O)=C3)C=C1

InChI Identifier

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

InChI Key

KGJXPHZRXITTBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

6,7-dihydroxycoumarins

Alternative Parents

Substituents

6,7-dihydroxycoumarin
7-hydroxycoumarin
Diaryl ether
Phenylsulfate
Benzopyran
Arylsulfate
1-benzopyran
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Sulfate-ester
Sulfuric acid monoester
Pyran
Monocyclic benzene moiety
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
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

Exogenous (HMDB: HMDB0148120)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	0.74	ALOGPS
logP	1.61	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.97 m³·mol⁻¹	ChemAxon
Polarizability	35.38 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

HMDB0148120

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 4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid (CFc000128529)

MOL for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

3D MOL for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

3D SDF for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

3D-SDF for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

PDB for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

3D PDB for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

SMILES for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

INCHI for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

Structure for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)

3D Structure for CFc000128529 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-(sulfooxy)benzoic acid)