4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde; methyl sulfate

Systemtic Name: 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde; methyl sulfate Openeye Name: 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde; methyl sulfate CAS Name: 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde; methyl sulfate IUPAC Name: 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde; methyl sulfate Traditional Name: 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde; methyl sulfate Formula: C16H15NO5S2 MolecularWeight: 365.424

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)C=O.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)C=O.COS(=O)(=O)[O-]

InChI

InChI=1S/C15H12NOS.CH4O4S/c1-16-13-4-2-3-5-14(13)18-15(16)12-8-6-11(10-17)7-9-12;1-5-6(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)/q+1;/p-1