ChemFOnt: Showing chemical card for 20-(sulfooxy)henicosanoic acid (CFc000164547)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:18 UTC

Chemfont ID

CFc000164547

Molecule Identification

Common Name

20-(sulfooxy)henicosanoic acid

Definition

20-(sulfooxy)henicosanoic acid 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. 20-(sulfooxy)henicosanoic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
20-(Sulfooxy)henicosanoate	Generator
20-(Sulphooxy)henicosanoate	Generator
20-(Sulphooxy)henicosanoic acid	Generator

Chemical Formula

C₂₁H₄₂O₆S

Average Molecular Weight

422.62

Monoisotopic Molecular Weight

422.270210246

IUPAC Name

20-(sulfooxy)henicosanoic acid

Traditional Name

20-(sulfooxy)henicosanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCCCCCCCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H42O6S/c1-20(27-28(24,25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(22)23/h20H,2-19H2,1H3,(H,22,23)(H,24,25,26)

InChI Key

AFMMBKFEUNKMJY-UHFFFAOYSA-N

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
Branched fatty acid
Methyl-branched fatty acid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen 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	0.00015 g/L	ALOGPS
logP	3.55	ALOGPS
logP	7.07	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-1.4	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	21	ChemAxon
Refractivity	111.83 m³·mol⁻¹	ChemAxon
Polarizability	51.21 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

HMDB0184260

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 20-(sulfooxy)henicosanoic acid (CFc000164547)

MOL for CFc000164547 (20-(sulfooxy)henicosanoic acid)

3D MOL for CFc000164547 (20-(sulfooxy)henicosanoic acid)

3D SDF for CFc000164547 (20-(sulfooxy)henicosanoic acid)

3D-SDF for CFc000164547 (20-(sulfooxy)henicosanoic acid)

PDB for CFc000164547 (20-(sulfooxy)henicosanoic acid)

3D PDB for CFc000164547 (20-(sulfooxy)henicosanoic acid)

SMILES for CFc000164547 (20-(sulfooxy)henicosanoic acid)

INCHI for CFc000164547 (20-(sulfooxy)henicosanoic acid)

Structure for CFc000164547 (20-(sulfooxy)henicosanoic acid)

3D Structure for CFc000164547 (20-(sulfooxy)henicosanoic acid)