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

Systemtic Name: trisodium 8-butanoyloxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-butanoyloxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-(1-oxobutoxy)pyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-butanoyloxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-butyryloxypyrene-1,3,6-trisulfonate Formula: C20H13Na3O11S3 MolecularWeight: 594.47493

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=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

CCCC(=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/C20H16O11S3.3Na/c1-2-3-18(21)31-14-8-15(32(22,23)24)11-6-7-13-17(34(28,29)30)9-16(33(25,26)27)12-5-4-10(14)19(11)20(12)13;;;/h4-9H,2-3H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3