4-methylbenzenesulfonate; 1,10-phenanthrolin-10-ium

Systemtic Name: 4-methylbenzenesulfonate; 1,10-phenanthrolin-10-ium Openeye Name: 4-methylbenzenesulfonate; 1,10-phenanthrolin-10-ium CAS Name: 4-methylbenzenesulfonate; 1,10-phenanthrolin-10-ium IUPAC Name: 4-methylbenzenesulfonate; 1,10-phenanthrolin-10-ium Traditional Name: 1,10-phenanthrolin-10-ium tosylate Formula: C19H16N2O3S MolecularWeight: 352.40694

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC2=C(C3=C(C=CC=N3)C=C2)[NH+]=C1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC2=C(C3=C(C=CC=N3)C=C2)[NH+]=C1

InChI

InChI=1S/C12H8N2.C7H8O3S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)