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

Systemtic Name: trisodium 8-methoxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-methoxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-methoxypyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-methoxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-methoxypyrene-1,3,6-trisulfonate Formula: C17H9Na3O10S3 MolecularWeight: 538.41167

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Descriptors Computed from Structure

Canonical SMILES:

COC1=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

COC1=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/C17H12O10S3.3Na/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11;;;/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3