ChemFOnt: Showing chemical card for {[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid (CFc000154198)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:38:55 UTC

Chemfont ID

CFc000154198

Molecule Identification

Common Name

{[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid

Definition

{[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on {[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonate	Generator
{[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulphonate	Generator
{[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₁H₄₁NO₅S

Average Molecular Weight

419.62

Monoisotopic Molecular Weight

419.270544598

IUPAC Name

{[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid

Traditional Name

[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCCC(=O)N1CCCC1)C(C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H41NO5S/c1-19(20(2)27-28(24,25)26)15-11-9-7-5-3-4-6-8-10-12-16-21(23)22-17-13-14-18-22/h19-20H,3-18H2,1-2H3,(H,24,25,26)

InChI Key

RCFSCHLLVONVKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-acylpyrrolidines

Direct Parent

N-acylpyrrolidines

Alternative Parents

Substituents

N-acylpyrrolidine
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00085 g/L	ALOGPS
logP	2.63	ALOGPS
logP	3.93	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	112.45 m³·mol⁻¹	ChemAxon
Polarizability	49.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0173790

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 {[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid (CFc000154198)

MOL for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

PDB for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

SMILES for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

INCHI for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

Structure for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000154198 ({[3-methyl-16-oxo-16-(pyrrolidin-1-yl)hexadecan-2-yl]oxy}sulfonic acid)