ChemFOnt: Showing chemical card for 19-(sulfooxy)nonadecanoic acid (CFc000141870)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:28 UTC

Chemfont ID

CFc000141870

Molecule Identification

Common Name

19-(sulfooxy)nonadecanoic acid

Definition

19-(sulfooxy)nonadecanoic 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. Based on a literature review very few articles have been published on 19-(sulfooxy)nonadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
19-(Sulfooxy)nonadecanoate	Generator
19-(Sulphooxy)nonadecanoate	Generator
19-(Sulphooxy)nonadecanoic acid	Generator

Chemical Formula

C₁₉H₃₈O₆S

Average Molecular Weight

394.57

Monoisotopic Molecular Weight

394.238910118

IUPAC Name

19-(sulfooxy)nonadecanoic acid

Traditional Name

19-(sulfooxy)nonadecanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCCCCCCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C19H38O6S/c20-19(21)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25-26(22,23)24/h1-18H2,(H,20,21)(H,22,23,24)

InChI Key

ZDJFWYSBPJOUTQ-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
Straight chain 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
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
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	0.0003 g/L	ALOGPS
logP	3.06	ALOGPS
logP	6.21	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	-1.5	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	20	ChemAxon
Refractivity	102.81 m³·mol⁻¹	ChemAxon
Polarizability	47.53 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

HMDB0161462

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 19-(sulfooxy)nonadecanoic acid (CFc000141870)

MOL for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

3D MOL for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

3D SDF for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

3D-SDF for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

PDB for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

3D PDB for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

SMILES for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

INCHI for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

Structure for CFc000141870 (19-(sulfooxy)nonadecanoic acid)

3D Structure for CFc000141870 (19-(sulfooxy)nonadecanoic acid)