3-(5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

Systemtic Name: 3-(5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Openeye Name: 3-(5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate CAS Name: 3-[5-methoxy-2-methyl-6-(methylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-(5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Traditional Name: 3-[5-methoxy-2-methyl-6-(methylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C13H17NO4S3 MolecularWeight: 347.47338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=CC(=C(C=C2S1)SC)OC)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=CC(=C(C=C2S1)SC)OC)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C13H17NO4S3/c1-9-14(5-4-6-21(15,16)17)10-7-11(18-2)13(19-3)8-12(10)20-9/h7-8H,4-6H2,1-3H3