benzenesulfonate; 3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium

Systemtic Name: benzenesulfonate; 3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium Openeye Name: benzenesulfonate; 3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium CAS Name: benzenesulfonate; 3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium IUPAC Name: benzenesulfonate; 3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium Traditional Name: 3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium besylate Formula: C22H21NO3S2 MolecularWeight: 411.53704

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)C.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)C.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C16H16NS.C6H6O3S/c1-3-17-12(2)18-16-10-9-14(11-15(16)17)13-7-5-4-6-8-13;7-10(8,9)6-4-2-1-3-5-6/h4-11H,3H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1