trisodium 8-ethenoxy-7-(phenylmethyl)pyrene-1,3,6-trisulfonate

Systemtic Name: trisodium 8-ethenoxy-7-(phenylmethyl)pyrene-1,3,6-trisulfonate Openeye Name: trisodium 7-benzyl-8-vinyloxy-pyrene-1,3,6-trisulfonate CAS Name: trisodium 8-ethenoxy-7-(phenylmethyl)pyrene-1,3,6-trisulfonate IUPAC Name: trisodium 7-benzyl-8-ethenoxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 7-benzyl-8-vinyloxy-pyrene-1,3,6-trisulfonate Formula: C25H15Na3O10S3 MolecularWeight: 640.54491

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Descriptors Computed from Structure

Canonical SMILES:

C=COC1=C(C(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])CC5=CC=CC=C5.[Na+].[Na+].[Na+]

Isomeric SMILES

C=COC1=C(C(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])CC5=CC=CC=C5.[Na+].[Na+].[Na+]

InChI

InChI=1S/C25H18O10S3.3Na/c1-2-35-24-17-10-8-15-20(36(26,27)28)13-21(37(29,30)31)16-9-11-18(23(17)22(15)16)25(38(32,33)34)19(24)12-14-6-4-3-5-7-14;;;/h2-11,13H,1,12H2,(H,26,27,28)(H,29,30,31)(H,32,33,34);;;/q;3*+1/p-3