4-methylbenzenesulfonic acid; methyl 3-piperazin-1-ylbenzoate

Systemtic Name: 4-methylbenzenesulfonic acid; methyl 3-piperazin-1-ylbenzoate Openeye Name: 4-methylbenzenesulfonic acid; methyl 3-piperazin-1-ylbenzoate CAS Name: 4-methylbenzenesulfonic acid; 3-(1-piperazinyl)benzoic acid methyl ester IUPAC Name: 4-methylbenzenesulfonic acid; methyl 3-piperazin-1-ylbenzoate Traditional Name: 3-piperazinobenzoic acid methyl ester; tosylic acid Formula: C19H24N2O5S MolecularWeight: 392.46926

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.COC(=O)C1=CC(=CC=C1)N2CCNCC2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.COC(=O)C1=CC(=CC=C1)N2CCNCC2

InChI

InChI=1S/C12H16N2O2.C7H8O3S/c1-16-12(15)10-3-2-4-11(9-10)14-7-5-13-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,9,13H,5-8H2,1H3;2-5H,1H3,(H,8,9,10)