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

Systemtic Name: 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[5-methoxy-2-(3-sulfopropylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[5-methoxy-2-(3-sulfopropylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C14H19NO7S4 MolecularWeight: 441.56316

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])SCCCS(=O)(=O)O

Isomeric SMILES

COC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])SCCCS(=O)(=O)O

InChI

InChI=1S/C14H19NO7S4/c1-22-11-4-5-13-12(10-11)15(6-2-8-25(16,17)18)14(24-13)23-7-3-9-26(19,20)21/h4-5,10H,2-3,6-9H2,1H3,(H-,16,17,18,19,20,21)