ContaminantDB: 1,4-diisotridecyl sulfonatosuccinic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:23:31 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045523

Identification

Common Name

1,4-diisotridecyl sulfonatosuccinic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Bis[(11-methyldodecyl)oxy]-1,4-dioxobutane-2-sulfonate	Generator
1,4-Bis[(11-methyldodecyl)oxy]-1,4-dioxobutane-2-sulphonate	Generator
1,4-Bis[(11-methyldodecyl)oxy]-1,4-dioxobutane-2-sulphonic acid	Generator

Chemical Formula

C₃₀H₅₈O₇S

Average Molecular Mass

562.850 g/mol

Monoisotopic Mass

562.390 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,4-bis[(11-methyldodecyl)oxy]-1,4-dioxobutane-2-sulfonic acid

Traditional Name

1,4-bis[(11-methyldodecyl)oxy]-1,4-dioxobutane-2-sulfonic acid

SMILES

CC(C)CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC(C)C)S(O)(=O)=O

InChI Identifier

InChI=1S/C30H58O7S/c1-26(2)21-17-13-9-5-7-11-15-19-23-36-29(31)25-28(38(33,34)35)30(32)37-24-20-16-12-8-6-10-14-18-22-27(3)4/h26-28H,5-25H2,1-4H3,(H,33,34,35)

InChI Key

XCNMHPMTEZXXTF-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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.7e-05 g/L	ALOGPS
logP	5.14	ALOGPS
logP	9.53	ChemAxon
logS	-7.1	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	28	ChemAxon
Refractivity	153.52 m³·mol⁻¹	ChemAxon
Polarizability	68.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0205190000-7d095f8c730659562410	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2944010000-fe97c3443b175b3a44d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-4940200000-fbc330540cc53bf6bc4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3309140000-87216f2be22ee1e7d304	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0040-3916000000-a46371207d8994ab05f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9410000000-2c01046eb743ccce4511	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3023697

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,4-diisotridecyl sulfonatosuccinic acid (CHEM045523)

Structure for CHEM045523: 1,4-diisotridecyl sulfonatosuccinic acid