ChemFOnt: Showing chemical card for 14-Fluoro-6-thiaheptadecanoic acid (CFc000224118)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:19 UTC

Chemfont ID

CFc000224118

Molecule Identification

Common Name

14-Fluoro-6-thiaheptadecanoic acid

Definition

14-Fluoro-6-thiaheptadecanoic acid, also known as FTHA, belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br). Based on a literature review very few articles have been published on 14-Fluoro-6-thiaheptadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14-Fluoro-6-thiaheptadecanoate	Generator
FTHA	HMDB

Chemical Formula

C₁₆H₃₁FO₂S

Average Molecular Weight

306.48

Monoisotopic Molecular Weight

306.202879575

IUPAC Name

5-[(8-fluoroundecyl)sulfanyl]pentanoic acid

Traditional Name

5-[(8-fluoroundecyl)sulfanyl]pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(F)CCCCCCCSCCCCC(O)=O

InChI Identifier

InChI=1S/C16H31FO2S/c1-2-10-15(17)11-6-4-3-5-8-13-20-14-9-7-12-16(18)19/h15H,2-14H2,1H3,(H,18,19)

InChI Key

WZMTZBLNUCAEPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Halogenated fatty acids

Alternative Parents

Substituents

Thia fatty acid
Halogenated fatty acid
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.74	ALOGPS
logP	5.4	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	85.19 m³·mol⁻¹	ChemAxon
Polarizability	37.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244582

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

116721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132136

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 14-Fluoro-6-thiaheptadecanoic acid (CFc000224118)

MOL for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

3D MOL for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

3D SDF for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

3D-SDF for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

PDB for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

3D PDB for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

SMILES for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

INCHI for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

Structure for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)

3D Structure for CFc000224118 (14-Fluoro-6-thiaheptadecanoic acid)