ContaminantDB: 1,3,5-Trichloro-(2-methylsulfonyl)benzene

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:07:05 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030739

Identification

Common Name

1,3,5-Trichloro-(2-methylsulfonyl)benzene

Class

Small Molecule

Description

1,3,5-Trichloro-(2-methylsulfonyl)benzene is found in alcoholic beverages. 1,3,5-Trichloro-(2-methylsulfonyl)benzene is isolated from lettuce, potatoes and soil.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,5-Trichloro-(2-methylsulphonyl)benzene	Generator
1,3,5-Trichloro-2-methanesulphonylbenzene	HMDB

Chemical Formula

C₇H₅Cl₃O₂S

Average Molecular Mass

259.537 g/mol

Monoisotopic Mass

257.908 g/mol

CAS Registry Number

89692-93-3

IUPAC Name

1,3,5-trichloro-2-methanesulfonylbenzene

Traditional Name

1,3,5-trichloro-2-methanesulfonylbenzene

SMILES

CS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C7H5Cl3O2S/c1-13(11,12)7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

InChI Key

NOSWATRCDIPOON-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Sulfonyl
Sulfone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organochloride
Organohalogen 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	0.035 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.63	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	19.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.48 m³·mol⁻¹	ChemAxon
Polarizability	21.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-6960000000-a2d5e94e514a0798bde6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-a959785709a2f9ecbfc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-a0222b13cfeed783afa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0940000000-ebeb876fa55e3976ffb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-28cedab31d4197894d51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2090000000-b7b78ea4ced93c76b4f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9780000000-48fd9dd8c83c05cf38f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-f35cad8d88d176830a45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-f35cad8d88d176830a45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0390000000-5d3c3018db2479d488dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-0bef3d79746fe9c42e8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-0bef3d79746fe9c42e8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9010000000-8a321957aaaccc10491b	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

HMDB0037120

FooDB ID

FDB016114

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

4462607

ChEBI ID

Not Available

PubChem Compound ID

5302365

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1,3,5-Trichloro-(2-methylsulfonyl)benzene (CHEM030739)

Structure for CHEM030739: 1,3,5-Trichloro-(2-methylsulfonyl)benzene