4-methylbenzenesulfonate; 3-methyl-2H-phthalazin-3-ium-1-one

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-2H-phthalazin-3-ium-1-one Openeye Name: 4-methylbenzenesulfonate; 3-methyl-2H-phthalazin-3-ium-1-one CAS Name: 4-methylbenzenesulfonate; 3-methyl-2H-phthalazin-3-ium-1-one IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-2H-phthalazin-3-ium-1-one Traditional Name: 3-methyl-2H-phthalazin-3-ium-1-one tosylate Formula: C16H16N2O4S MolecularWeight: 332.37424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=CC=CC=C2C(=O)N1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=CC=CC=C2C(=O)N1

InChI

InChI=1S/C9H8N2O.C7H8O3S/c1-11-6-7-4-2-3-5-8(7)9(12)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)