2-[2-[2,3-bis(oxidanyl)propoxy]phenoxy]ethyl-dimethyl-sulfanium; 4-methylbenzenesulfonate

Systemtic Name: 2-[2-[2,3-bis(oxidanyl)propoxy]phenoxy]ethyl-dimethyl-sulfanium; 4-methylbenzenesulfonate Openeye Name: 2-[2-(2,3-dihydroxypropoxy)phenoxy]ethyl-dimethyl-sulfonium; 4-methylbenzenesulfonate CAS Name: 2-[2-(2,3-dihydroxypropoxy)phenoxy]ethyl-dimethylsulfonium; 4-methylbenzenesulfonate IUPAC Name: 2-[2-(2,3-dihydroxypropoxy)phenoxy]ethyl-dimethylsulfanium; 4-methylbenzenesulfonate Traditional Name: 2-(2-glyceryloxyphenoxy)ethyl-dimethyl-sulfonium tosylate Formula: C20H28O7S2 MolecularWeight: 444.56212

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[S+](C)CCOC1=CC=CC=C1OCC(CO)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[S+](C)CCOC1=CC=CC=C1OCC(CO)O

InChI

InChI=1S/C13H21O4S.C7H8O3S/c1-18(2)8-7-16-12-5-3-4-6-13(12)17-10-11(15)9-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11,14-15H,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1