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

Systemtic Name: 3-(5-chloranyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Openeye Name: 3-(5-chloro-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate CAS Name: 3-[5-chloro-2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-(5-chloro-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate Traditional Name: 3-[5-chloro-2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C11H12ClNO3S3 MolecularWeight: 337.86588

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-]

Isomeric SMILES

CSC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C11H12ClNO3S3/c1-17-11-13(5-2-6-19(14,15)16)9-7-8(12)3-4-10(9)18-11/h3-4,7H,2,5-6H2,1H3