Skip to the beginning of the images gallery

1-Methyl-3-[6-(methylthio)hexyl]imidazolium p-Toluenesulfonate - >95.0%(HPLC)(N), high purity , CAS No.1352947-63-7

COA

Grade & Purity:

≥95%(HPLC)(N)

Cas Number: 1352947-63-7
Molecular Weight: 384.55
PubChem CID: 66552686

In stock

Item Number

M158352

Grouped product items
SKU	Size	Availability	Price
M158352-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$61.90
M158352-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$189.90
M158352-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$850.90

View related series

Five-Membered Heterocyclic Compounds (2064) Sulfur containing compounds (986)

Basic Description

Synonyms	SCHEMBL16968738 \| MFCD23380210 \| 1-Methyl-3-[6-(methylthio)hexyl]imidazolium p-Toluenesulfonate \| M2321 \| T71733 \| 1352947-63-7 \| 1-Methyl-3-[6-(methylthio)hexyl]imidazoliump-Toluenesulfonate \| 3-Methyl-1-[6-(methylsulfanyl)hexyl]-1H-imidazol-3-ium 4-meth
Specifications & Purity	≥95%(HPLC)(N)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	p-Methylbenzenesulfonates
Alternative Parents	Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds N-substituted imidazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Sulfenyl compounds Dialkylthioethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework	Not available
Substituents	P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azacycle - Organoheterocyclic compound - Dialkylthioether - Thioether - Sulfenyl compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfanylhexyl)imidazol-1-ium
INCHI	InChI=1S/C11H21N2S.C7H8O3S/c1-12-8-9-13(11-12)7-5-3-4-6-10-14-2;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,3-7,10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey	OVUBPNDERNKKQU-UHFFFAOYSA-M
Smiles	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCCCSC
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCCCSC
Molecular Weight	384.55
Reaxy-Rn	22038359
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22038359&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	Slightly soluble in water
Sensitivity	Hygroscopic
Molecular Weight	384.600 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	384.154 Da
Monoisotopic Mass	384.154 Da
Topological Polar Surface Area	99.700 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	334.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration