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

Systemtic Name: 3-[5-chloranyl-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[5-chloro-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[5-chloro-2-(3-sulfopropylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[5-chloro-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[5-chloro-2-(3-sulfopropylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C13H17ClNO6S4+ MolecularWeight: 446.99018

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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)/p+1