ChemFOnt: Showing chemical card for 21-(sulfooxy)docosanimidic acid (CFc000140880)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:06 UTC

Chemfont ID

CFc000140880

Molecule Identification

Common Name

21-(sulfooxy)docosanimidic acid

Definition

21-(sulfooxy)docosanimidic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). 21-(sulfooxy)docosanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
21-(Sulfooxy)docosanimidate	Generator
21-(Sulphooxy)docosanimidate	Generator
21-(Sulphooxy)docosanimidic acid	Generator

Chemical Formula

C₂₂H₄₅NO₅S

Average Molecular Weight

435.66

Monoisotopic Molecular Weight

435.301844727

IUPAC Name

21-(sulfooxy)docosanimidic acid

Traditional Name

21-(sulfooxy)docosanimidic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCCCCCCCCCC(O)=N)OS(O)(=O)=O

InChI Identifier

InChI=1S/C22H45NO5S/c1-21(28-29(25,26)27)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(23)24/h21H,2-20H2,1H3,(H2,23,24)(H,25,26,27)

InChI Key

RJIYXEWWMZOYPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	0.00031 g/L	ALOGPS
logP	4.13	ALOGPS
logP	5.93	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	13.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.68 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	129.19 m³·mol⁻¹	ChemAxon
Polarizability	53.91 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

HMDB0160472

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 21-(sulfooxy)docosanimidic acid (CFc000140880)

MOL for CFc000140880 (21-(sulfooxy)docosanimidic acid)

3D MOL for CFc000140880 (21-(sulfooxy)docosanimidic acid)

3D SDF for CFc000140880 (21-(sulfooxy)docosanimidic acid)

3D-SDF for CFc000140880 (21-(sulfooxy)docosanimidic acid)

PDB for CFc000140880 (21-(sulfooxy)docosanimidic acid)

3D PDB for CFc000140880 (21-(sulfooxy)docosanimidic acid)

SMILES for CFc000140880 (21-(sulfooxy)docosanimidic acid)

INCHI for CFc000140880 (21-(sulfooxy)docosanimidic acid)

Structure for CFc000140880 (21-(sulfooxy)docosanimidic acid)

3D Structure for CFc000140880 (21-(sulfooxy)docosanimidic acid)