trisodium 3-oxidanyl-6-sulfo-pyrene-1,8-disulfonate

Systemtic Name: trisodium 3-oxidanyl-6-sulfo-pyrene-1,8-disulfonate Openeye Name: trisodium 3-hydroxy-6-sulfo-pyrene-1,8-disulfonate CAS Name: trisodium 3-hydroxy-6-sulfopyrene-1,8-disulfonate IUPAC Name: trisodium 3-hydroxy-6-sulfopyrene-1,8-disulfonate Traditional Name: trisodium 3-hydroxy-6-sulfo-pyrene-1,8-disulfonate Formula: C48H24Na3O30S9-3 MolecularWeight: 1438.24047

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C(C3=C2C4=C1C(=CC(=C4C=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)O.C1=CC2=C(C=C(C3=C2C4=C1C(=CC(=C4C=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)O.C1=CC2=C(C=C(C3=C2C4=C1C(=CC(=C4C=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC2=C(C=C(C3=C2C4=C1C(=CC(=C4C=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)O.C1=CC2=C(C=C(C3=C2C4=C1C(=CC(=C4C=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)O.C1=CC2=C(C=C(C3=C2C4=C1C(=CC(=C4C=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+]

InChI

InChI=1S/3C16H10O10S3.3Na/c3*17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h3*1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;;;3*+1/p-6