trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate

Systemtic Name: trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate CAS Name: trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate Formula: C17H6NNa3O9S4 MolecularWeight: 565.46015

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)N=C=S)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)N=C=S)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C17H9NO9S4.3Na/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11;;;/h1-6H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3