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

Systemtic Name: trisodium 3-(3-methoxypropoxy)-6-oxidanidylperoxysulfanyl-pyrene-1,8-disulfonate Openeye Name: trisodium 3-(3-methoxypropoxy)-6-oxidoperoxysulfanyl-pyrene-1,8-disulfonate CAS Name: trisodium 3-(3-methoxypropoxy)-6-(oxidodioxythio)pyrene-1,8-disulfonate IUPAC Name: trisodium 3-(3-methoxypropoxy)-6-oxidoperoxysulfanylpyrene-1,8-disulfonate Traditional Name: trisodium 3-(3-methoxypropoxy)-6-(oxidoperoxythio)pyrene-1,8-disulfonate Formula: C20H15Na3O11S3 MolecularWeight: 596.49081

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COCCCOC1=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

COCCCOC1=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/C20H18O11S3.3Na/c1-28-7-2-8-29-15-9-17(33(22,23)24)13-5-6-14-18(34(25,26)27)10-16(32-31-30-21)12-4-3-11(15)19(13)20(12)14;;;/h3-6,9-10,21H,2,7-8H2,1H3,(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3