5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfo-phenyl)ethyl]benzenesulfonic acid

Systemtic Name: 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfo-phenyl)ethyl]benzenesulfonic acid Openeye Name: 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfo-phenyl)ethyl]benzenesulfonic acid CAS Name: 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzenesulfonic acid IUPAC Name: 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzenesulfonic acid Traditional Name: 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfo-phenyl)ethyl]besylic acid Formula: C16H12N2O6S4 MolecularWeight: 456.53628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)CCC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O

Isomeric SMILES

C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)CCC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O

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/h3-8H,1-2H2,(H,19,20,21)(H,22,23,24)