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

Systemtic Name: 3-(5,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Openeye Name: 3-(5,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid CAS Name: 3-(5,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonic acid IUPAC Name: 3-(5,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Traditional Name: 3-(5,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Formula: C12H16NO3S2+ MolecularWeight: 286.39034

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)SC=[N+]2CCCS(=O)(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1C)SC=[N+]2CCCS(=O)(=O)O

InChI

InChI=1S/C12H15NO3S2/c1-9-6-11-12(7-10(9)2)17-8-13(11)4-3-5-18(14,15)16/h6-8H,3-5H2,1-2H3/p+1