| CAS Number | 1352947-66-0 |
| Catalog Number | AG009F43(AGN-PC-0WANT4) |
| Chemical Name | 1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazolium p-Toluenesulfonate |
| 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 |
| InChI Key | YITFXJWLFMQQRC-UHFFFAOYSA-M |
| MDL Number | MFCD27976828 |
| Molecular Formula | C18H28N2O4S2 |
| Molecular Weight | 400.5559 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)[O-].CS(=O)CCCCCCn1cc[n+](c1)C |
| Synonyms | 1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazolium p-Toluenesulfonate,
1352947-66-0,
SCHEMBL16968733,
MFCD27976828,
M2274,
YITFXJWLFMQQRC-UHFFFAOYSA-M,
|
| Complexity | 392 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 400.149g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 400.552g/mol |
| Monoisotopic Mass | 400.149g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number