3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(4-methoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(4-methoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C19H19NO4S2 MolecularWeight: 389.48846

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C19H19NO4S2/c1-24-16-10-7-15(8-11-16)9-12-19-20(13-4-14-26(21,22)23)17-5-2-3-6-18(17)25-19/h2-3,5-12H,4,13-14H2,1H3/b12-9+