4-methylbenzenesulfonate; trimethyl-[2-oxidanyl-3-(phenylmethylsulfanyl)propyl]azanium; hydrate

Systemtic Name: 4-methylbenzenesulfonate; trimethyl-[2-oxidanyl-3-(phenylmethylsulfanyl)propyl]azanium; hydrate Openeye Name: (3-benzylsulfanyl-2-hydroxy-propyl)-trimethyl-ammonium; 4-methylbenzenesulfonate; hydrate CAS Name: [2-hydroxy-3-(phenylmethylthio)propyl]-trimethylammonium; 4-methylbenzenesulfonate; hydrate IUPAC Name: (3-benzylsulfanyl-2-hydroxypropyl)-trimethylazanium; 4-methylbenzenesulfonate; hydrate Traditional Name: [3-(benzylthio)-2-hydroxy-propyl]-trimethyl-ammonium tosylate hydrate Formula: C20H31NO5S2 MolecularWeight: 429.59384

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CC(CSCC1=CC=CC=C1)O.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CC(CSCC1=CC=CC=C1)O.O

InChI

InChI=1S/C13H22NOS.C7H8O3S.H2O/c1-14(2,3)9-13(15)11-16-10-12-7-5-4-6-8-12;1-6-2-4-7(5-3-6)11(8,9)10;/h4-8,13,15H,9-11H2,1-3H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1