ChemFOnt: Showing chemical card for 2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid (CFc000125900)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:54 UTC

Chemfont ID

CFc000125900

Molecule Identification

Common Name

2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid

Definition

2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on 2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-Hydroxy-3-(sulfooxy)benzoyloxy]benzoate	Generator
2-[2-Hydroxy-3-(sulphooxy)benzoyloxy]benzoate	Generator
2-[2-Hydroxy-3-(sulphooxy)benzoyloxy]benzoic acid	Generator

Chemical Formula

C₁₄H₁₀O₉S

Average Molecular Weight

354.29

Monoisotopic Molecular Weight

354.004553076

IUPAC Name

2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid

Traditional Name

2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1OC(=O)C1=C(O)C(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C14H10O9S/c15-12-9(5-3-7-11(12)23-24(19,20)21)14(18)22-10-6-2-1-4-8(10)13(16)17/h1-7,15H,(H,16,17)(H,19,20,21)

InChI Key

SIDLXQAFADQTIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
Phenylsulfate
Arylsulfate
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145491)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	0.6	ALOGPS
logP	2.86	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.07 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	2	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

HMDB0145491

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-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid (CFc000125900)

MOL for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

3D MOL for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

3D SDF for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

3D-SDF for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

PDB for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

3D PDB for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

SMILES for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

INCHI for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

Structure for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)

3D Structure for CFc000125900 (2-[2-hydroxy-3-(sulfooxy)benzoyloxy]benzoic acid)