ChemFOnt: Showing chemical card for {2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid (CFc000147236)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:21 UTC

Chemfont ID

CFc000147236

Molecule Identification

Common Name

{2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid

Definition

{2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review very few articles have been published on {2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonate	Generator
{2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulphonate	Generator
{2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₂O₉S

Average Molecular Weight

308.26

Monoisotopic Molecular Weight

308.02020314

IUPAC Name

{2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid

Traditional Name

{2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(O)COC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C10H12O9S/c1-5(11)4-18-10(14)6-2-7(12)9(8(13)3-6)19-20(15,16)17/h2-3,5,11-13H,4H2,1H3,(H,15,16,17)

InChI Key

CKECEAZOKOPNHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
M-hydroxybenzoic acid ester
Phenylsulfate
Benzoate ester
Arylsulfate
Benzoyl
Phenoxy compound
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.67 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-0.59	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.73 m³·mol⁻¹	ChemAxon
Polarizability	27.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0166828

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 {2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid (CFc000147236)

MOL for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

PDB for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

Structure for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000147236 ({2,6-dihydroxy-4-[(2-hydroxypropoxy)carbonyl]phenyl}oxidanesulfonic acid)