3-[2-[(E)-2-ethoxyprop-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-ethoxyprop-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-ethoxyprop-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-ethoxyprop-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-ethoxyprop-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-ethoxyprop-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C16H22NO5S2+ MolecularWeight: 372.47958

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)O)C

Isomeric SMILES

CCO/C(=C/C1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)O)/C

InChI

InChI=1S/C16H21NO5S2/c1-4-22-12(2)10-16-17(8-5-9-24(18,19)20)14-11-13(21-3)6-7-15(14)23-16/h6-7,10-11H,4-5,8-9H2,1-3H3/p+1/b12-10+