[3-(tert-butylamino)-2-oxidanyl-propyl] 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid; hydrate

Systemtic Name: [3-(tert-butylamino)-2-oxidanyl-propyl] 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid; hydrate Openeye Name: [3-(tert-butylamino)-2-hydroxy-propyl] 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid; hydrate CAS Name: 4-methylbenzenesulfonic acid; 4-methylbenzenesulfonic acid [3-(tert-butylamino)-2-hydroxypropyl] ester; hydrate IUPAC Name: [3-(tert-butylamino)-2-hydroxypropyl] 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid; hydrate Traditional Name: 4-methylbenzenesulfonic acid [3-(tert-butylamino)-2-hydroxy-propyl] ester; tosylic acid; hydrate Formula: C21H33NO8S2 MolecularWeight: 491.61862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)OCC(CNC(C)(C)C)O.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)OCC(CNC(C)(C)C)O.O

InChI

InChI=1S/C14H23NO4S.C7H8O3S.H2O/c1-11-5-7-13(8-6-11)20(17,18)19-10-12(16)9-15-14(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;/h5-8,12,15-16H,9-10H2,1-4H3;2-5H,1H3,(H,8,9,10);1H2