1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide

Systemtic Name: 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide Openeye Name: 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide CAS Name: 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide IUPAC Name: 1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide Traditional Name: 1-(4-mesylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide Formula: C16H18BrNO3S2 MolecularWeight: 416.35302

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C(=O)C[N+]2=CSC3=C2CCCC3.[Br-]

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)C[N+]2=CSC3=C2CCCC3.[Br-]

InChI

InChI=1S/C16H18NO3S2.BrH/c1-22(19,20)13-8-6-12(7-9-13)15(18)10-17-11-21-16-5-3-2-4-14(16)17;/h6-9,11H,2-5,10H2,1H3;1H/q+1;/p-1