ChemFOnt: Showing chemical card for 2-(acetyloxy)-3-(sulfooxy)butanedioic acid (CFc000129942)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:10 UTC

Chemfont ID

CFc000129942

Molecule Identification

Common Name

2-(acetyloxy)-3-(sulfooxy)butanedioic acid

Definition

2-(acetyloxy)-3-(sulfooxy)butanedioic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 2-(acetyloxy)-3-(sulfooxy)butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₆H₈O₁₀S

Average Molecular Weight

272.18

Monoisotopic Molecular Weight

271.983817632

IUPAC Name

2-(acetyloxy)-3-(sulfooxy)butanedioic acid

Traditional Name

2-(acetyloxy)-3-(sulfooxy)butanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H8O10S/c1-2(7)15-3(5(8)9)4(6(10)11)16-17(12,13)14/h3-4H,1H3,(H,8,9)(H,10,11)(H,12,13,14)

InChI Key

OTTVIKVBXVYJBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid
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

Exogenous (HMDB: HMDB0149533)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.27 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-1.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.36 m³·mol⁻¹	ChemAxon
Polarizability	20.94 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

HMDB0149533

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-(acetyloxy)-3-(sulfooxy)butanedioic acid (CFc000129942)

MOL for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

3D MOL for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

3D SDF for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

3D-SDF for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

PDB for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

3D PDB for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

SMILES for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

INCHI for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

Structure for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)

3D Structure for CFc000129942 (2-(acetyloxy)-3-(sulfooxy)butanedioic acid)