ContaminantDB: 4,4'-Oxybis(benzenesulfonyl chloride)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:06 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009618

Identification

Common Name

4,4'-Oxybis(benzenesulfonyl chloride)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-[4-(Chlorosulphonyl)phenoxy]benzene-1-sulphonyl chloride	Generator

Chemical Formula

C₁₂H₈Cl₂O₅S₂

Average Molecular Mass

367.210 g/mol

Monoisotopic Mass

365.919 g/mol

CAS Registry Number

121-63-1

IUPAC Name

4-[4-(chlorosulfonyl)phenoxy]benzene-1-sulfonyl chloride

Traditional Name

4-[4-(chlorosulfonyl)phenoxy]benzenesulfonyl chloride

SMILES

ClS(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)S(Cl)(=O)=O)C=C1

InChI Identifier

InChI=1S/C12H8Cl2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H

InChI Key

HJKXLQIPODSWMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Benzenesulfonyl chloride
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl chloride
Sulfonyl halide
Sulfonyl
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
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	0.014 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.69 m³·mol⁻¹	ChemAxon
Polarizability	31.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-014i-0009000000-7d159f6321bad466fddf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-ddba3410295d61229dcc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w2c-5569000000-c9cf169d396c10794899	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-4fb9740f10a35364c447	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-393ccf0bb6f4661b841a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1219000000-595a91094c979b904c54	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

8484

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

4,4'-Oxybis(benzenesulfonyl chloride) (CHEM009618)

Structure for CHEM009618: 4,4'-Oxybis(benzenesulfonyl chloride)