2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium tosylate Formula: C16H16N2O5S2 MolecularWeight: 380.43864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=C(S1)C=C(C=C2)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=C(S1)C=C(C=C2)[N+](=O)[O-])C

InChI

InChI=1S/C9H9N2O2S.C7H8O3S/c1-6-10(2)8-4-3-7(11(12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1