3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C16H21NO4S2 MolecularWeight: 355.47224

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-])OCC

Isomeric SMILES

CC/C(=C/C1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-])/OCC

InChI

InChI=1S/C16H21NO4S2/c1-3-13(21-4-2)12-16-17(10-7-11-23(18,19)20)14-8-5-6-9-15(14)22-16/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/b13-12-