3-[5-chloranyl-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[5-chloranyl-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[5-chloro-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[5-chloro-2-(3-sulfopropylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[5-chloro-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[5-chloro-2-(3-sulfopropylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C13H16ClNO6S4 MolecularWeight: 445.98224

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1Cl)[N+](=C(S2)SCCCS(=O)(=O)O)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1Cl)[N+](=C(S2)SCCCS(=O)(=O)O)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C13H16ClNO6S4/c14-10-3-4-12-11(9-10)15(5-1-7-24(16,17)18)13(23-12)22-6-2-8-25(19,20)21/h3-4,9H,1-2,5-8H2,(H-,16,17,18,19,20,21)