3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid

Systemtic Name: 3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Openeye Name: 3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid CAS Name: 3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonic acid IUPAC Name: 3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Traditional Name: 3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Formula: C13H18NO4S2+ MolecularWeight: 316.41632

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1OC)SC(=[N+]2CCCS(=O)(=O)O)C

Isomeric SMILES

CC1=CC2=C(C=C1OC)SC(=[N+]2CCCS(=O)(=O)O)C

InChI

InChI=1S/C13H17NO4S2/c1-9-7-11-13(8-12(9)18-3)19-10(2)14(11)5-4-6-20(15,16)17/h7-8H,4-6H2,1-3H3/p+1