ChemFOnt: Showing chemical card for 2-methyl-3-(sulfooxy)butanedioic acid (CFc000141747)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:17 UTC

Chemfont ID

CFc000141747

Molecule Identification

Common Name

2-methyl-3-(sulfooxy)butanedioic acid

Definition

2-methyl-3-(sulfooxy)butanedioic acid belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on 2-methyl-3-(sulfooxy)butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-(sulfooxy)butanedioate	Generator
2-Methyl-3-(sulphooxy)butanedioate	Generator
2-Methyl-3-(sulphooxy)butanedioic acid	Generator

Chemical Formula

C₅H₈O₈S

Average Molecular Weight

228.17

Monoisotopic Molecular Weight

227.993988392

IUPAC Name

2-methyl-3-(sulfooxy)butanedioic acid

Traditional Name

2-methyl-3-(sulfooxy)butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C(OS(O)(=O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H8O8S/c1-2(4(6)7)3(5(8)9)13-14(10,11)12/h2-3H,1H3,(H,6,7)(H,8,9)(H,10,11,12)

InChI Key

ZEWBVIGCWDPBLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Sulfated fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.52	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.44 m³·mol⁻¹	ChemAxon
Polarizability	17.8 Å³	ChemAxon
Number of Rings	0	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

HMDB0161339

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-methyl-3-(sulfooxy)butanedioic acid (CFc000141747)

MOL for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

3D MOL for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

3D SDF for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

3D-SDF for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

PDB for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

3D PDB for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

SMILES for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

INCHI for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

Structure for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)

3D Structure for CFc000141747 (2-methyl-3-(sulfooxy)butanedioic acid)