4-methylbenzenesulfonic acid; 2-(5-methyl-4-oxidanyl-hexyl)isoindole-1,3-dione

Systemtic Name: 4-methylbenzenesulfonic acid; 2-(5-methyl-4-oxidanyl-hexyl)isoindole-1,3-dione Openeye Name: 2-(4-hydroxy-5-methyl-hexyl)isoindoline-1,3-dione; 4-methylbenzenesulfonic acid CAS Name: 2-(4-hydroxy-5-methylhexyl)isoindole-1,3-dione; 4-methylbenzenesulfonic acid IUPAC Name: 2-(4-hydroxy-5-methylhexyl)isoindole-1,3-dione; 4-methylbenzenesulfonic acid Traditional Name: 2-(4-hydroxy-5-methyl-hexyl)isoindoline-1,3-quinone; tosylic acid Formula: C22H27NO6S MolecularWeight: 433.51788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(CCCN1C(=O)C2=CC=CC=C2C1=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(CCCN1C(=O)C2=CC=CC=C2C1=O)O

InChI

InChI=1S/C15H19NO3.C7H8O3S/c1-10(2)13(17)8-5-9-16-14(18)11-6-3-4-7-12(11)15(16)19;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6-7,10,13,17H,5,8-9H2,1-2H3;2-5H,1H3,(H,8,9,10)