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1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazolium p-Toluenesulfonate - >97.0%(HPLC)(N), high purity , CAS No.1352947-66-0

COA

Grade & Purity:

≥97%(HPLC)(N)

Cas Number: 1352947-66-0
Molecular Weight: 400.55
PubChem CID: 56833668

In stock

Item Number

M158356

Grouped product items
SKU	Size	Availability	Price
M158356-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$84.90
M158356-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$261.90
M158356-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,175.90

View related series

Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

Synonyms	1352947-66-0 \| 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium \| MFCD27976828 \| T71734 \| SCHEMBL16968733 \| M2274 \| 1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazoliump-Toluenesulfonate \| 1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazoliu
Specifications & Purity	≥97%(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 Sulfoxides Sulfinyl compounds 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 - Sulfoxide - Azacycle - Organoheterocyclic compound - Sulfinyl compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - 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-methylsulfinylhexyl)imidazol-1-ium
INCHI	InChI=1S/C11H21N2OS.C7H8O3S/c1-12-8-9-13(11-12)7-5-3-4-6-10-15(2)14;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	YITFXJWLFMQQRC-UHFFFAOYSA-M
Smiles	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCCCS(=O)C
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCCCS(=O)C
Molecular Weight	400.55
Reaxy-Rn	22038360
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22038360&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 Methanol
Sensitivity	Hygroscopic
Molecular Weight	400.600 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	400.149 Da
Monoisotopic Mass	400.149 Da
Topological Polar Surface Area	111.000 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	392.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

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