ChemFOnt: Showing chemical card for Succinic acid, sulfo-, 1,4-dioctyl ester (CFc000231311)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:34 UTC

Chemfont ID

CFc000231311

Molecule Identification

Common Name

Succinic acid, sulfo-, 1,4-dioctyl ester

Definition

Succinic acid, sulfo-, 1,4-dioctyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Succinic acid, sulfo-, 1,4-dioctyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Succinate, sulfO-, 1,4-dioctyl ester	Generator
Succinate, sulphO-, 1,4-dioctyl ester	Generator
Succinic acid, sulphO-, 1,4-dioctyl ester	Generator

Chemical Formula

C₂₀H₃₈O₇S

Average Molecular Weight

422.58

Monoisotopic Molecular Weight

422.233824738

IUPAC Name

1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonic acid

Traditional Name

dioctyl sulfosuccinate

CAS Registry Number

Not Available

SMILES

CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)

InChI Key

OXLXSOPFNVKUMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxylic acid ester
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	0.0032 g/L	ALOGPS
logP	2.6	ALOGPS
logP	5.4	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-0.94	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	107.61 m³·mol⁻¹	ChemAxon
Polarizability	48.15 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

HMDB0251779

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15426

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Succinic acid, sulfo-, 1,4-dioctyl ester (CFc000231311)

MOL for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

3D MOL for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

3D SDF for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

3D-SDF for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

PDB for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

3D PDB for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

SMILES for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

INCHI for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

Structure for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)

3D Structure for CFc000231311 (Succinic acid, sulfo-, 1,4-dioctyl ester)