ChemFOnt: Showing chemical card for {2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid (CFc000146489)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:06 UTC

Chemfont ID

CFc000146489

Molecule Identification

Common Name

{2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid

Definition

{2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on {2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-[2-(methylamino)benzoyloxy]ethoxy}sulfonate	Generator
{2-[2-(methylamino)benzoyloxy]ethoxy}sulphonate	Generator
{2-[2-(methylamino)benzoyloxy]ethoxy}sulphonic acid	Generator

Chemical Formula

C₁₀H₁₃NO₆S

Average Molecular Weight

275.28

Monoisotopic Molecular Weight

275.046358317

IUPAC Name

{2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid

Traditional Name

2-[2-(methylamino)benzoyloxy]ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(=O)OCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C10H13NO6S/c1-11-9-5-3-2-4-8(9)10(12)16-6-7-17-18(13,14)15/h2-5,11H,6-7H2,1H3,(H,13,14,15)

InChI Key

NORJGTVWOYDVPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous amide
Organic sulfuric acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	1.11 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	0.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.56 m³·mol⁻¹	ChemAxon
Polarizability	26.3 Å³	ChemAxon
Number of Rings	1	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

HMDB0166081

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-(methylamino)benzoyloxy]ethoxy}sulfonic acid (CFc000146489)

MOL for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

3D MOL for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

3D SDF for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

3D-SDF for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

PDB for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

3D PDB for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

SMILES for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

INCHI for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

Structure for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)

3D Structure for CFc000146489 ({2-[2-(methylamino)benzoyloxy]ethoxy}sulfonic acid)