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3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate

3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate

Systemtic Name:3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate
Openeye Name:3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate
CAS Name:3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]thio]-1-propanesulfonate
IUPAC Name:3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate
Traditional Name:3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]thio]propane-1-sulfonate
Formula: C13H17NO6S4
MolecularWeight: 411.53718
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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)[N+](=C(S2)SCCCS(=O)(=O)[O-])CCCS(=O)(=O)O


Isomeric SMILES

C1=CC=C2C(=C1)[N+](=C(S2)SCCCS(=O)(=O)[O-])CCCS(=O)(=O)O


InChI

InChI=1S/C13H17NO6S4/c15-23(16,17)9-3-7-14-11-5-1-2-6-12(11)22-13(14)21-8-4-10-24(18,19)20/h1-2,5-6H,3-4,7-10H2,(H-,15,16,17,18,19,20)


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