3-[2-[(E)-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C19H20NO5S2+ MolecularWeight: 406.4958

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19NO5S2/c1-25-17-13-14(7-9-16(17)21)8-10-19-20(11-4-12-27(22,23)24)15-5-2-3-6-18(15)26-19/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,23,24)/p+1