ChemFOnt: Showing chemical card for 27-(sulfooxy)octacosanoic acid (CFc000163782)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:56 UTC

Chemfont ID

CFc000163782

Molecule Identification

Common Name

27-(sulfooxy)octacosanoic acid

Definition

27-(sulfooxy)octacosanoic 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. 27-(sulfooxy)octacosanoic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
27-(Sulfooxy)octacosanoate	Generator
27-(Sulphooxy)octacosanoate	Generator
27-(Sulphooxy)octacosanoic acid	Generator

Chemical Formula

C₂₈H₅₆O₆S

Average Molecular Weight

520.81

Monoisotopic Molecular Weight

520.379760697

IUPAC Name

27-(sulfooxy)octacosanoic acid

Traditional Name

27-(sulfooxy)octacosanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C28H56O6S/c1-27(34-35(31,32)33)25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-28(29)30/h27H,2-26H2,1H3,(H,29,30)(H,31,32,33)

InChI Key

NZIFURYFPZFEHR-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
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	2.6e-05 g/L	ALOGPS
logP	5.52	ALOGPS
logP	10.18	ChemAxon
logS	-7.3	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	28	ChemAxon
Refractivity	144.03 m³·mol⁻¹	ChemAxon
Polarizability	66.2 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

HMDB0183464

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 27-(sulfooxy)octacosanoic acid (CFc000163782)

MOL for CFc000163782 (27-(sulfooxy)octacosanoic acid)

3D MOL for CFc000163782 (27-(sulfooxy)octacosanoic acid)

3D SDF for CFc000163782 (27-(sulfooxy)octacosanoic acid)

3D-SDF for CFc000163782 (27-(sulfooxy)octacosanoic acid)

PDB for CFc000163782 (27-(sulfooxy)octacosanoic acid)

3D PDB for CFc000163782 (27-(sulfooxy)octacosanoic acid)

SMILES for CFc000163782 (27-(sulfooxy)octacosanoic acid)

INCHI for CFc000163782 (27-(sulfooxy)octacosanoic acid)

Structure for CFc000163782 (27-(sulfooxy)octacosanoic acid)

3D Structure for CFc000163782 (27-(sulfooxy)octacosanoic acid)