2-[(6-sulfo-1H-benzimidazol-2-yl)methylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid

Systemtic Name: 2-[(6-sulfo-1H-benzimidazol-2-yl)methylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid Openeye Name: 2-[(6-sulfo-1H-benzimidazol-2-yl)methylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid CAS Name: 2-[[(6-sulfo-1H-benzimidazol-2-yl)methylthio]methyl]-3H-benzimidazole-5-sulfonic acid IUPAC Name: 2-[(6-sulfo-1H-benzimidazol-2-yl)methylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid Traditional Name: 2-[[(6-sulfo-1H-benzimidazol-2-yl)methylthio]methyl]-3H-benzimidazole-5-sulfonic acid Formula: C16H14N4O6S3 MolecularWeight: 454.50056

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1S(=O)(=O)O)NC(=N2)CSCC3=NC4=C(N3)C=C(C=C4)S(=O)(=O)O

Isomeric SMILES

C1=CC2=C(C=C1S(=O)(=O)O)NC(=N2)CSCC3=NC4=C(N3)C=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C16H14N4O6S3/c21-28(22,23)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(29(24,25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)(H,21,22,23)(H,24,25,26)