(2-ethoxycarbonylphenyl)-octadecyl-propyl-sulfanium; 4-methylbenzenesulfonate

Systemtic Name: (2-ethoxycarbonylphenyl)-octadecyl-propyl-sulfanium; 4-methylbenzenesulfonate Openeye Name: (2-ethoxycarbonylphenyl)-octadecyl-propyl-sulfonium; 4-methylbenzenesulfonate CAS Name: (2-ethoxycarbonylphenyl)-octadecyl-propylsulfonium; 4-methylbenzenesulfonate IUPAC Name: (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium; 4-methylbenzenesulfonate Traditional Name: (2-carbethoxyphenyl)-propyl-stearyl-sulfonium tosylate Formula: C37H60O5S2 MolecularWeight: 648.9993

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[S+](CCC)C1=CC=CC=C1C(=O)OCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[S+](CCC)C1=CC=CC=C1C(=O)OCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C30H53O2S.C7H8O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33(26-5-2)29-25-22-21-24-28(29)30(31)32-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,24-25H,4-20,23,26-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1