ChemFOnt: Showing chemical card for 7-(sulfooxy)hexadecanedioic acid (CFc000141500)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:57 UTC

Chemfont ID

CFc000141500

Molecule Identification

Common Name

7-(sulfooxy)hexadecanedioic acid

Definition

7-(sulfooxy)hexadecanedioic 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. 7-(sulfooxy)hexadecanedioic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-(Sulfooxy)hexadecanedioate	Generator
7-(Sulphooxy)hexadecanedioate	Generator
7-(Sulphooxy)hexadecanedioic acid	Generator

Chemical Formula

C₁₆H₃₀O₈S

Average Molecular Weight

382.47

Monoisotopic Molecular Weight

382.1661391

IUPAC Name

7-(sulfooxy)hexadecanedioic acid

Traditional Name

7-(sulfooxy)hexadecanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCC(CCCCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C16H30O8S/c17-15(18)12-8-4-2-1-3-6-10-14(24-25(21,22)23)11-7-5-9-13-16(19)20/h14H,1-13H2,(H,17,18)(H,19,20)(H,21,22,23)

InChI Key

JJQWLNZEEVJGFS-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
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	0.1 g/L	ALOGPS
logP	0.66	ALOGPS
logP	3.6	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	90.41 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	0	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

HMDB0161092

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 7-(sulfooxy)hexadecanedioic acid (CFc000141500)

MOL for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

3D MOL for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

3D SDF for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

3D-SDF for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

PDB for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

3D PDB for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

SMILES for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

INCHI for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

Structure for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)

3D Structure for CFc000141500 (7-(sulfooxy)hexadecanedioic acid)