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

Systemtic Name: trisodium 8-phosphonooxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-phosphonooxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-phosphonooxypyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-phosphonooxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-phosphonooxypyrene-1,3,6-trisulfonate Formula: C16H8Na3O13PS3 MolecularWeight: 604.364991

Click to see the large picture

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)OP(=O)(O)O)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)OP(=O)(O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C16H11O13PS3.3Na/c17-30(18,19)29-11-5-12(31(20,21)22)8-3-4-10-14(33(26,27)28)6-13(32(23,24)25)9-2-1-7(11)15(8)16(9)10;;;/h1-6H,(H2,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3