ChemFOnt: Showing chemical card for aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate (CFc000142328)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:06 UTC

Chemfont ID

CFc000142328

Molecule Identification

Common Name

aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate

Definition

aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aluminium(3+) ion octadecanoate 2-(sulfonatooxy)octadecanoate octadecanoate	Generator
Aluminium(3+) ion octadecanoate 2-(sulphonatooxy)octadecanoate octadecanoate	Generator
Aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoic acid octadecanoic acid	Generator
Aluminium(3+) ion octadecanoic acid 2-(sulphonatooxy)octadecanoic acid octadecanoic acid	Generator

Chemical Formula

C₅₄H₁₀₅AlO₁₀S

Average Molecular Weight

973.47

Monoisotopic Molecular Weight

972.7243843

IUPAC Name

aluminium(3+) ion octadecanoic acid 2-(sulfooxy)octadecanoate octadecanoate

Traditional Name

aluminium(3+) ion stearic acid 2-(sulfooxy)octadecanoate n-octadecanoate

CAS Registry Number

Not Available

SMILES

[Al+3].CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCC(OS([O-])(=O)=O)C([O-])=O

InChI Identifier

InChI=1S/C18H36O6S.2C18H36O2.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24-25(21,22)23;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);2*2-17H2,1H3,(H,19,20);/q;;;+3/p-3

InChI Key

LXRLCXQRLHLBPV-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Sulfated fatty acid
Monosaccharide
Straight chain fatty acid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid salt
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic salt
Organic aluminium salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	7.91	ALOGPS
logP	6.33	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.56 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	107.48 m³·mol⁻¹	ChemAxon
Polarizability	43.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161920

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 aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate (CFc000142328)

MOL for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

3D MOL for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

3D SDF for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

3D-SDF for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

PDB for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

3D PDB for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

SMILES for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

INCHI for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

Structure for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)

3D Structure for CFc000142328 (aluminium(3+) ion octadecanoic acid 2-(sulfonatooxy)octadecanoate octadecanoate)