3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-2-oxidanyl-propane-1-sulfonic acid

Systemtic Name: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-2-oxidanyl-propane-1-sulfonic acid Openeye Name: 2-hydroxy-3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid CAS Name: 2-hydroxy-3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonic acid IUPAC Name: 2-hydroxy-3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Traditional Name: 2-hydroxy-3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Formula: C12H16NO5S2+ MolecularWeight: 318.38914

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H15NO5S2/c1-8-13(6-9(14)7-20(15,16)17)11-5-10(18-2)3-4-12(11)19-8/h3-5,9,14H,6-7H2,1-2H3/p+1