ChemFOnt: Showing chemical card for 2-(sulfooxy)butanedioic acid (CFc000136127)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:29 UTC

Chemfont ID

CFc000136127

Molecule Identification

Common Name

2-(sulfooxy)butanedioic acid

Definition

SCHEMBL9567921 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. SCHEMBL9567921 is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₆O₈S

Average Molecular Weight

214.14

Monoisotopic Molecular Weight

213.978338327

IUPAC Name

2-(sulfooxy)butanedioic acid

Traditional Name

2-(sulfooxy)butanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C4H6O8S/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)

InChI Key

NEDXTJCJRKUSGT-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
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	20.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-2.3	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	34.87 m³·mol⁻¹	ChemAxon
Polarizability	16.03 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

HMDB0155719

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

54106559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(sulfooxy)butanedioic acid (CFc000136127)

MOL for CFc000136127 (2-(sulfooxy)butanedioic acid)

3D MOL for CFc000136127 (2-(sulfooxy)butanedioic acid)

3D SDF for CFc000136127 (2-(sulfooxy)butanedioic acid)

3D-SDF for CFc000136127 (2-(sulfooxy)butanedioic acid)

PDB for CFc000136127 (2-(sulfooxy)butanedioic acid)

3D PDB for CFc000136127 (2-(sulfooxy)butanedioic acid)

SMILES for CFc000136127 (2-(sulfooxy)butanedioic acid)

INCHI for CFc000136127 (2-(sulfooxy)butanedioic acid)

Structure for CFc000136127 (2-(sulfooxy)butanedioic acid)

3D Structure for CFc000136127 (2-(sulfooxy)butanedioic acid)