disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonato-phenyl)ethenyl]benzenesulfonate hydrate

Systemtic Name: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonato-phenyl)ethenyl]benzenesulfonate hydrate Openeye Name: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonato-phenyl)vinyl]benzenesulfonate hydrate CAS Name: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate hydrate IUPAC Name: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate hydrate Traditional Name: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonato-phenyl)vinyl]besylate hydrate Formula: C16H10N2Na2O7S4 MolecularWeight: 516.49934

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-].O.[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-].O.[Na+].[Na+]

InChI

InChI=1S/C16H10N2O6S4.2Na.H2O/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;;;/h1-8H,(H,19,20,21)(H,22,23,24);;;1H2/q;2*+1;/p-2