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

Systemtic Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(Z)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C16H22NO4S2+ MolecularWeight: 356.48018

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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/p+1/b13-12-