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

Systemtic Name: trisodium 8-nonanoyloxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-nonanoyloxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-(1-oxononoxy)pyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-nonanoyloxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-pelargonyloxypyrene-1,3,6-trisulfonate Formula: C25H23Na3O11S3 MolecularWeight: 664.60783

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C25H26O11S3.3Na/c1-2-3-4-5-6-7-8-23(26)36-19-13-20(37(27,28)29)16-11-12-18-22(39(33,34)35)14-21(38(30,31)32)17-10-9-15(19)24(16)25(17)18;;;/h9-14H,2-8H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3