4-methylbenzenesulfonate; 3-methyl-6-nitro-1,3-benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-6-nitro-1,3-benzothiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 3-methyl-6-nitro-1,3-benzothiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 3-methyl-6-nitro-1,3-benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-6-nitro-1,3-benzothiazol-3-ium Traditional Name: 3-methyl-6-nitro-1,3-benzothiazol-3-ium tosylate Formula: C15H14N2O5S2 MolecularWeight: 366.41206

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CSC2=C1C=CC(=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CSC2=C1C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C8H7N2O2S.C7H8O3S/c1-9-5-13-8-4-6(10(11)12)2-3-7(8)9;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1