ContaminantDB: 3,5-bis(tetradecyloxycarbonyl)benzenesulfinic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:36:58 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044838

Identification

Common Name

3,5-bis(tetradecyloxycarbonyl)benzenesulfinic 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
3,5-Bis[(tetradecyloxy)carbonyl]benzene-1-sulfinate	Generator
3,5-Bis[(tetradecyloxy)carbonyl]benzene-1-sulphinate	Generator
3,5-Bis[(tetradecyloxy)carbonyl]benzene-1-sulphinic acid	Generator

Chemical Formula

C₃₆H₆₂O₆S

Average Molecular Mass

622.950 g/mol

Monoisotopic Mass

622.427 g/mol

CAS Registry Number

141915-64-2

IUPAC Name

3,5-bis[(tetradecyloxy)carbonyl]benzene-1-sulfinic acid

Traditional Name

3,5-bis[(tetradecyloxy)carbonyl]benzenesulfinic acid

SMILES

CCCCCCCCCCCCCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCC)S(O)=O

InChI Identifier

InChI=1S/C36H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3,(H,39,40)

InChI Key

VYKYDOPQYQKXDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Phthalate esters

Alternative Parents

Substituents

Meta-phthalic acid ester
Meta_phthalic_acid
Benzoate ester
M-sulfanylbenzoic acid or derivatives
Benzoyl
Dicarboxylic acid or derivatives
Sulfinic acid
Carboxylic acid ester
Sulfinic acid derivative
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00091 g/L	ALOGPS
logP	8.29	ALOGPS
logP	12.48	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	181.02 m³·mol⁻¹	ChemAxon
Polarizability	79.63 Å³	ChemAxon
Number of Rings	1	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	splash10-00di-0400209000-c83bb24bef75eeab1e32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2900121000-bcbe50bbe04f0ea4f3a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-7937130000-7b11fa94f3d30f3d8f45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000209000-9e5aa8d0d6c13b5a7d09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-020r-2313903000-f8e16894f3cf4761e3d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-7932100000-4ae0a044d2a87364232a	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

Not Available

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

3,5-bis(tetradecyloxycarbonyl)benzenesulfinic acid (CHEM044838)

Structure for CHEM044838: 3,5-bis(tetradecyloxycarbonyl)benzenesulfinic acid