3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium; methyl sulfate

Systemtic Name: 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium; methyl sulfate Openeye Name: 3-methyl-2-(p-tolylsulfonylmethyl)-1,3-benzothiazol-3-ium; methyl sulfate CAS Name: 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium; methyl sulfate IUPAC Name: 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium; methyl sulfate Traditional Name: methyl sulfate; 3-methyl-2-(tosylmethyl)-1,3-benzothiazol-3-ium Formula: C17H19NO6S3 MolecularWeight: 429.53086

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)CC2=[N+](C3=CC=CC=C3S2)C.COS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC2=[N+](C3=CC=CC=C3S2)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C16H16NO2S2.CH4O4S/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16;1-5-6(2,3)4/h3-10H,11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1