3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

Systemtic Name: 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Openeye Name: 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate CAS Name: 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonate IUPAC Name: 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Traditional Name: 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Formula: C13H17NO3S2 MolecularWeight: 299.40898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=C1)[N+](=C(S2)C)CCCS(=O)(=O)[O-])C

Isomeric SMILES

CC1=CC(=C2C(=C1)[N+](=C(S2)C)CCCS(=O)(=O)[O-])C

InChI

InChI=1S/C13H17NO3S2/c1-9-7-10(2)13-12(8-9)14(11(3)18-13)5-4-6-19(15,16)17/h7-8H,4-6H2,1-3H3