4-methylbenzenesulfonic acid; 1-(4-methylpiperazin-1-yl)-3-phenoxy-propan-2-one

Systemtic Name: 4-methylbenzenesulfonic acid; 1-(4-methylpiperazin-1-yl)-3-phenoxy-propan-2-one Openeye Name: 4-methylbenzenesulfonic acid; 1-(4-methylpiperazin-1-yl)-3-phenoxy-propan-2-one CAS Name: 4-methylbenzenesulfonic acid; 1-(4-methyl-1-piperazinyl)-3-phenoxy-2-propanone IUPAC Name: 4-methylbenzenesulfonic acid; 1-(4-methylpiperazin-1-yl)-3-phenoxypropan-2-one Traditional Name: 1-(4-methylpiperazino)-3-phenoxy-acetone; tosylic acid Formula: C28H36N2O8S2 MolecularWeight: 592.72404

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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)O.CN1CCN(CC1)CC(=O)COC2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN(CC1)CC(=O)COC2=CC=CC=C2

InChI

InChI=1S/C14H20N2O2.2C7H8O3S/c1-15-7-9-16(10-8-15)11-13(17)12-18-14-5-3-2-4-6-14;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,7-12H2,1H3;2*2-5H,1H3,(H,8,9,10)