trisodium 3-oxidanidylperoxysulfanyl-6-(4-oxidanylidenehexoxy)pyrene-1,8-disulfonate

Systemtic Name: trisodium 3-oxidanidylperoxysulfanyl-6-(4-oxidanylidenehexoxy)pyrene-1,8-disulfonate Openeye Name: trisodium 3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate CAS Name: trisodium 3-(oxidodioxythio)-6-(4-oxohexoxy)pyrene-1,8-disulfonate IUPAC Name: trisodium 3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate Traditional Name: trisodium 3-(4-ketohexoxy)-6-(oxidoperoxythio)pyrene-1,8-disulfonate Formula: C22H17Na3O11S3 MolecularWeight: 622.52809

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CCCOC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)SOO[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCC(=O)CCCOC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)SOO[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C22H20O11S3.3Na/c1-2-12(23)4-3-9-31-17-10-19(35(25,26)27)15-7-8-16-20(36(28,29)30)11-18(34-33-32-24)14-6-5-13(17)21(15)22(14)16;;;/h5-8,10-11,24H,2-4,9H2,1H3,(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3