ChemFOnt: Showing chemical card for 2-(sulfooxy)hexacosanoic acid (CFc000163916)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:09 UTC

Chemfont ID

CFc000163916

Molecule Identification

Common Name

2-(sulfooxy)hexacosanoic acid

Definition

2-(sulfooxy)hexacosanoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 2-(sulfooxy)hexacosanoic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Sulfooxy)hexacosanoate	Generator
2-(Sulphooxy)hexacosanoate	Generator
2-(Sulphooxy)hexacosanoic acid	Generator

Chemical Formula

C₂₆H₅₂O₆S

Average Molecular Weight

492.76

Monoisotopic Molecular Weight

492.348460568

IUPAC Name

2-(sulfooxy)hexacosanoic acid

Traditional Name

2-(sulfooxy)hexacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C26H52O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26(27)28)32-33(29,30)31/h25H,2-24H2,1H3,(H,27,28)(H,29,30,31)

InChI Key

DTSKGZOEYBIPBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Sulfated fatty acid
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	4.8e-05 g/L	ALOGPS
logP	5.48	ALOGPS
logP	9.89	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	134.58 m³·mol⁻¹	ChemAxon
Polarizability	61.74 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

HMDB0183626

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)hexacosanoic acid (CFc000163916)

MOL for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

3D MOL for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

3D SDF for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

3D-SDF for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

PDB for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

3D PDB for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

SMILES for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

INCHI for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

Structure for CFc000163916 (2-(sulfooxy)hexacosanoic acid)

3D Structure for CFc000163916 (2-(sulfooxy)hexacosanoic acid)