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

Systemtic Name: 3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Openeye Name: 3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate CAS Name: 3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonate IUPAC Name: 3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Traditional Name: 3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Formula: C17H17NO3S2 MolecularWeight: 347.45178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C17H17NO3S2/c1-13-18(10-5-11-23(19,20)21)16-12-15(8-9-17(16)22-13)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3