5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-6-sulfo-cyclohexa-2,4-dien-1-yl)ethenyl]benzenesulfonic acid

Systemtic Name: 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-6-sulfo-cyclohexa-2,4-dien-1-yl)ethenyl]benzenesulfonic acid Openeye Name: 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-6-sulfo-cyclohexa-2,4-dien-1-yl)vinyl]benzenesulfonic acid CAS Name: 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-6-sulfo-1-cyclohexa-2,4-dienyl)ethenyl]benzenesulfonic acid IUPAC Name: 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-6-sulfocyclohexa-2,4-dien-1-yl)ethenyl]benzenesulfonic acid Traditional Name: 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-6-sulfo-cyclohexa-2,4-dien-1-yl)vinyl]besylic acid Formula: C16H12N2O6S4 MolecularWeight: 456.53628

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(C1C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O)N=C=S

Isomeric SMILES

C1=CC(=CC(C1/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O)N=C=S

InChI

InChI=1S/C16H12N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8,11,15H,(H,19,20,21)(H,22,23,24)/b2-1+