2-dodecylsulfanyl-1-(2-sulfoethyl)benzimidazole-5-sulfonic acid

Systemtic Name: 2-dodecylsulfanyl-1-(2-sulfoethyl)benzimidazole-5-sulfonic acid Openeye Name: 2-dodecylsulfanyl-1-(2-sulfoethyl)benzimidazole-5-sulfonic acid CAS Name: 2-(dodecylthio)-1-(2-sulfoethyl)-5-benzimidazolesulfonic acid IUPAC Name: 2-dodecylsulfanyl-1-(2-sulfoethyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(laurylthio)-1-(2-sulfoethyl)benzimidazole-5-sulfonic acid Formula: C21H34N2O6S3 MolecularWeight: 506.69946

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=NC2=C(N1CCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCSC1=NC2=C(N1CCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

InChI

InChI=1S/C21H34N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-15-30-21-22-19-17-18(32(27,28)29)12-13-20(19)23(21)14-16-31(24,25)26/h12-13,17H,2-11,14-16H2,1H3,(H,24,25,26)(H,27,28,29)