8-phosphonooxypyrene-1,3,6-trisulfonic acid

Systemtic Name: 8-phosphonooxypyrene-1,3,6-trisulfonic acid Openeye Name: 8-phosphonooxypyrene-1,3,6-trisulfonic acid CAS Name: 8-phosphonooxypyrene-1,3,6-trisulfonic acid IUPAC Name: 8-phosphonooxypyrene-1,3,6-trisulfonic acid Traditional Name: 8-phosphonooxypyrene-1,3,6-trisulfonic acid Formula: C16H11O13PS3 MolecularWeight: 538.419501

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)OP(=O)(O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)OP(=O)(O)O)S(=O)(=O)O

InChI

InChI=1S/C16H11O13PS3/c17-30(18,19)29-11-5-12(31(20,21)22)8-3-4-10-14(33(26,27)28)6-13(32(23,24)25)9-2-1-7(11)15(8)16(9)10/h1-6H,(H2,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)