ChemFOnt: Showing chemical card for [2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid (CFc000135550)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:33 UTC

Chemfont ID

CFc000135550

Molecule Identification

Common Name

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

Definition

[2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring. Based on a literature review very few articles have been published on [2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₉H₁₃NO₇S

Average Molecular Weight

279.26

Monoisotopic Molecular Weight

279.041272937

IUPAC Name

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

Traditional Name

2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CNCC(OS(O)(=O)=O)C1=C(O)C(O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H13NO7S/c1-10-4-7(17-18(14,15)16)5-2-3-6(11)9(13)8(5)12/h2-3,7,10-13H,4H2,1H3,(H,14,15,16)

InChI Key

VSOJDIPOCCFNLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

5-unsubstituted pyrrogallols

Alternative Parents

Substituents

5-unsubstituted pyrrogallol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary aliphatic amine
Polyol
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
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	6.43 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.2 m³·mol⁻¹	ChemAxon
Polarizability	24.95 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

HMDB0155142

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-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid (CFc000135550)

MOL for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

3D MOL for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

3D SDF for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

3D-SDF for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

PDB for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

3D PDB for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

SMILES for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

INCHI for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

Structure for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)

3D Structure for CFc000135550 ([2-(methylamino)-1-(2,3,4-trihydroxyphenyl)ethoxy]sulfonic acid)