3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

Systemtic Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Openeye Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate CAS Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonate IUPAC Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Traditional Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Formula: C12H15NO3S2 MolecularWeight: 285.3824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])C

Isomeric SMILES

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])C

InChI

InChI=1S/C12H15NO3S2/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3