ChemFOnt: Showing chemical card for [2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid (CFc000136251)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:41 UTC

Chemfont ID

CFc000136251

Molecule Identification

Common Name

[2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid

Definition

[2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety. Based on a literature review very few articles have been published on [2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-Amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonate	Generator
[2-Amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulphonate	Generator
[2-Amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulphonic acid	Generator

Chemical Formula

C₈H₁₁NO₇S

Average Molecular Weight

265.24

Monoisotopic Molecular Weight

265.025622872

IUPAC Name

[2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid

Traditional Name

2-amino-1-(3,4,5-trihydroxyphenyl)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H11NO7S/c9-3-7(16-17(13,14)15)4-1-5(10)8(12)6(11)2-4/h1-2,7,10-12H,3,9H2,(H,13,14,15)

InChI Key

KPZWTFTXGRKVEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Pyrogallols and derivatives

Alternative Parents

Substituents

Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Polyol
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
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	8.3 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.43 m³·mol⁻¹	ChemAxon
Polarizability	23.02 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

HMDB0155843

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-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid (CFc000136251)

MOL for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

3D MOL for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

3D SDF for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

3D-SDF for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

PDB for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

3D PDB for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

SMILES for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

INCHI for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

Structure for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)

3D Structure for CFc000136251 ([2-amino-1-(3,4,5-trihydroxyphenyl)ethoxy]sulfonic acid)