2-ethylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid

Systemtic Name: 2-ethylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid Openeye Name: 2-ethylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid CAS Name: 2-(ethylthio)-1-(4-sulfobutyl)-5-benzimidazolesulfonic acid IUPAC Name: 2-ethylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(ethylthio)-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid Formula: C13H18N2O6S3 MolecularWeight: 394.48682

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

Isomeric SMILES

CCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

InChI

InChI=1S/C13H18N2O6S3/c1-2-22-13-14-11-9-10(24(19,20)21)5-6-12(11)15(13)7-3-4-8-23(16,17)18/h5-6,9H,2-4,7-8H2,1H3,(H,16,17,18)(H,19,20,21)