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

Systemtic Name: trisodium 8-acetyloxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-acetoxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-acetyloxypyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-acetyloxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-acetoxypyrene-1,3,6-trisulfonate Formula: C18H9Na3O11S3 MolecularWeight: 566.42177

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Descriptors Computed from Structure

Canonical SMILES:

CC(=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

CC(=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/C18H12O11S3.3Na/c1-8(19)29-13-6-14(30(20,21)22)10-4-5-12-16(32(26,27)28)7-15(31(23,24)25)11-3-2-9(13)17(10)18(11)12;;;/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3