ChemFOnt: Showing chemical card for 4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid (CFc000157457)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:07 UTC

Chemfont ID

CFc000157457

Molecule Identification

Common Name

4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid

Definition

Based on a literature review very few articles have been published on 4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoate	Generator
4-{1-carboxy-2-[4-hydroxy-3-(sulphooxy)phenyl]ethoxy}-3-hydroxybenzoate	Generator
4-{1-carboxy-2-[4-hydroxy-3-(sulphooxy)phenyl]ethoxy}-3-hydroxybenzoic acid	Generator

Chemical Formula

C₁₆H₁₄O₁₁S

Average Molecular Weight

414.34

Monoisotopic Molecular Weight

414.025682445

IUPAC Name

4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid

Traditional Name

4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC(OS(O)(=O)=O)=C(O)C=C1)OC1=C(O)C=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C16H14O11S/c17-10-3-1-8(5-13(10)27-28(23,24)25)6-14(16(21)22)26-12-4-2-9(15(19)20)7-11(12)18/h1-5,7,14,17-18H,6H2,(H,19,20)(H,21,22)(H,23,24,25)

InChI Key

MZHYPDVQOFXPIB-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	0.42	ALOGPS
logP	2.44	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.4	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	8	ChemAxon
Refractivity	90.91 m³·mol⁻¹	ChemAxon
Polarizability	36.46 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

HMDB0177049

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-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid (CFc000157457)

MOL for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

3D MOL for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

3D SDF for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

3D-SDF for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

PDB for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

3D PDB for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

SMILES for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

INCHI for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

Structure for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)

3D Structure for CFc000157457 (4-{1-carboxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethoxy}-3-hydroxybenzoic acid)