ChemFOnt: Showing chemical card for 2-(sulfooxy)tridecanedioic acid (CFc000163644)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:39 UTC

Chemfont ID

CFc000163644

Molecule Identification

Common Name

2-(sulfooxy)tridecanedioic acid

Definition

2-(sulfooxy)tridecanedioic 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. 2-(sulfooxy)tridecanedioic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Sulfooxy)tridecanedioate	Generator
2-(Sulphooxy)tridecanedioate	Generator
2-(Sulphooxy)tridecanedioic acid	Generator

Chemical Formula

C₁₃H₂₄O₈S

Average Molecular Weight

340.39

Monoisotopic Molecular Weight

340.119188907

IUPAC Name

2-(sulfooxy)tridecanedioic acid

Traditional Name

2-(sulfooxy)tridecanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCC(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H24O8S/c14-12(15)10-8-6-4-2-1-3-5-7-9-11(13(16)17)21-22(18,19)20/h11H,1-10H2,(H,14,15)(H,16,17)(H,18,19,20)

InChI Key

OGZMLYAFAYYLPW-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
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Carbonyl group
Organic oxide
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	0.3 g/L	ALOGPS
logP	0.67	ALOGPS
logP	2.79	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.7	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	14	ChemAxon
Refractivity	76.43 m³·mol⁻¹	ChemAxon
Polarizability	34.98 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

HMDB0183270

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 2-(sulfooxy)tridecanedioic acid (CFc000163644)

MOL for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

3D MOL for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

3D SDF for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

3D-SDF for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

PDB for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

3D PDB for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

SMILES for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

INCHI for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

Structure for CFc000163644 (2-(sulfooxy)tridecanedioic acid)

3D Structure for CFc000163644 (2-(sulfooxy)tridecanedioic acid)