3-[[2-sulfanylidene-3-(3-sulfopropoxymethyl)benzimidazol-1-yl]methoxy]propane-1-sulfonic acid

Systemtic Name: 3-[[2-sulfanylidene-3-(3-sulfopropoxymethyl)benzimidazol-1-yl]methoxy]propane-1-sulfonic acid Openeye Name: 3-[[3-(3-sulfopropoxymethyl)-2-thioxo-benzimidazol-1-yl]methoxy]propane-1-sulfonic acid CAS Name: 3-[[2-sulfanylidene-3-(3-sulfopropoxymethyl)-1-benzimidazolyl]methoxy]-1-propanesulfonic acid IUPAC Name: 3-[[2-sulfanylidene-3-(3-sulfopropoxymethyl)benzimidazol-1-yl]methoxy]propane-1-sulfonic acid Traditional Name: 3-[[3-(3-sulfopropoxymethyl)-2-thioxo-benzimidazol-1-yl]methoxy]propane-1-sulfonic acid Formula: C15H22N2O8S3 MolecularWeight: 454.53878

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N(C(=S)N2COCCCS(=O)(=O)O)COCCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N(C(=S)N2COCCCS(=O)(=O)O)COCCCS(=O)(=O)O

InChI

InChI=1S/C15H22N2O8S3/c18-27(19,20)9-3-7-24-11-16-13-5-1-2-6-14(13)17(15(16)26)12-25-8-4-10-28(21,22)23/h1-2,5-6H,3-4,7-12H2,(H,18,19,20)(H,21,22,23)