trisodium 4-oxidanylpyrene-1,2,3-trisulfonate

Systemtic Name: trisodium 4-oxidanylpyrene-1,2,3-trisulfonate Openeye Name: trisodium 4-hydroxypyrene-1,2,3-trisulfonate CAS Name: trisodium 4-hydroxypyrene-1,2,3-trisulfonate IUPAC Name: trisodium 4-hydroxypyrene-1,2,3-trisulfonate Traditional Name: trisodium 4-hydroxypyrene-1,2,3-trisulfonate Formula: C16H7Na3O10S3 MolecularWeight: 524.38509

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=C(C4=C(C(=C(C(=C34)C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC2=C3C(=C1)C=C(C4=C(C(=C(C(=C34)C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]

InChI

InChI=1S/C16H10O10S3.3Na/c17-10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(28(21,22)23)16(29(24,25)26)14(9)27(18,19)20;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3