ChemFOnt: Showing chemical card for 2-(sulfooxy)decanedioic acid (CFc000139300)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:52 UTC

Chemfont ID

CFc000139300

Molecule Identification

Common Name

2-(sulfooxy)decanedioic acid

Definition

2-(sulfooxy)decanedioic 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. 2-(sulfooxy)decanedioic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Sulfooxy)decanedioate	Generator
2-(Sulphooxy)decanedioate	Generator
2-(Sulphooxy)decanedioic acid	Generator

Chemical Formula

C₁₀H₁₈O₈S

Average Molecular Weight

298.31

Monoisotopic Molecular Weight

298.072238714

IUPAC Name

2-(sulfooxy)decanedioic acid

Traditional Name

2-(sulfooxy)decanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCC(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18O8S/c11-9(12)7-5-3-1-2-4-6-8(10(13)14)18-19(15,16)17/h8H,1-7H2,(H,11,12)(H,13,14)(H,15,16,17)

InChI Key

XJSCXFJZWSKVDA-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
Medium-chain fatty acid
Dicarboxylic acid or derivatives
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Organic oxide
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	1.47 g/L	ALOGPS
logP	0.08	ALOGPS
logP	1.45	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.7	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	11	ChemAxon
Refractivity	62.63 m³·mol⁻¹	ChemAxon
Polarizability	28.53 Å³	ChemAxon
Number of Rings	0	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

HMDB0158892

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-(sulfooxy)decanedioic acid (CFc000139300)

MOL for CFc000139300 (2-(sulfooxy)decanedioic acid)

3D MOL for CFc000139300 (2-(sulfooxy)decanedioic acid)

3D SDF for CFc000139300 (2-(sulfooxy)decanedioic acid)

3D-SDF for CFc000139300 (2-(sulfooxy)decanedioic acid)

PDB for CFc000139300 (2-(sulfooxy)decanedioic acid)

3D PDB for CFc000139300 (2-(sulfooxy)decanedioic acid)

SMILES for CFc000139300 (2-(sulfooxy)decanedioic acid)

INCHI for CFc000139300 (2-(sulfooxy)decanedioic acid)

Structure for CFc000139300 (2-(sulfooxy)decanedioic acid)

3D Structure for CFc000139300 (2-(sulfooxy)decanedioic acid)