3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C19H17NO5S2 MolecularWeight: 403.47198

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C19H17NO5S2/c21-27(22,23)11-3-10-20-15-4-1-2-5-18(15)26-19(20)9-7-14-6-8-16-17(12-14)25-13-24-16/h1-2,4-9,12H,3,10-11,13H2/b9-7+