3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid

Systemtic Name: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Openeye Name: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid CAS Name: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonic acid IUPAC Name: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Traditional Name: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Formula: C13H18NO5S2+ MolecularWeight: 332.41572

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O

InChI

InChI=1S/C13H17NO5S2/c1-9-14(5-4-6-21(15,16)17)10-7-11(18-2)12(19-3)8-13(10)20-9/h7-8H,4-6H2,1-3H3/p+1