ChemFOnt: Showing chemical card for 2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid (CFc000165389)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:45 UTC

Chemfont ID

CFc000165389

Molecule Identification

Common Name

2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid

Definition

2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. 2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-Methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetate	Generator
2-(1-Methyl-1H-imidazol-4-yl)-2-(sulphooxy)acetate	Generator
2-(1-Methyl-1H-imidazol-4-yl)-2-(sulphooxy)acetic acid	Generator

Chemical Formula

C₆H₈N₂O₆S

Average Molecular Weight

236.2

Monoisotopic Molecular Weight

236.01030716

IUPAC Name

2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid

Traditional Name

(1-methylimidazol-4-yl)(sulfooxy)acetic acid

CAS Registry Number

Not Available

SMILES

CN1C=NC(=C1)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8N2O6S/c1-8-2-4(7-3-8)5(6(9)10)14-15(11,12)13/h2-3,5H,1H3,(H,9,10)(H,11,12,13)

InChI Key

OBOXFIJHDFUVEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Imidazolyl carboxylic acid derivative
N-substituted imidazole
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.33 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	5.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.18 m³·mol⁻¹	ChemAxon
Polarizability	19.71 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

HMDB0185117

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-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid (CFc000165389)

MOL for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

3D MOL for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

3D SDF for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

3D-SDF for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

PDB for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

3D PDB for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

SMILES for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

INCHI for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

Structure for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)

3D Structure for CFc000165389 (2-(1-methyl-1H-imidazol-4-yl)-2-(sulfooxy)acetic acid)