4-methylbenzenesulfonic acid; [3-(1-methyl-3-oxidanyl-azetidin-1-ium-1-yl)-2-oxidanyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: 4-methylbenzenesulfonic acid; [3-(1-methyl-3-oxidanyl-azetidin-1-ium-1-yl)-2-oxidanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [2-hydroxy-3-(3-hydroxy-1-methyl-azetidin-1-ium-1-yl)propyl] 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; 4-methylbenzenesulfonic acid [2-hydroxy-3-(3-hydroxy-1-methyl-1-azetidin-1-iumyl)propyl] ester IUPAC Name: [2-hydroxy-3-(3-hydroxy-1-methylazetidin-1-ium-1-yl)propyl] 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid Traditional Name: 4-methylbenzenesulfonic acid [2-hydroxy-3-(3-hydroxy-1-methyl-azetidin-1-ium-1-yl)propyl] ester; tosylic acid Formula: C21H30NO8S2+ MolecularWeight: 488.5948

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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(C[N+]2(CC(C2)O)C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)OCC(C[N+]2(CC(C2)O)C)O

InChI

InChI=1S/C14H22NO5S.C7H8O3S/c1-11-3-5-14(6-4-11)21(18,19)20-10-13(17)9-15(2)7-12(16)8-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,16-17H,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;