hydrogen sulfate; 2,5,7-trinitro-9-(5-phenyl-1,2-dithiol-1-ium-3-yl)-9H-fluorene-4-carboxylic acid

Systemtic Name: hydrogen sulfate; 2,5,7-trinitro-9-(5-phenyl-1,2-dithiol-1-ium-3-yl)-9H-fluorene-4-carboxylic acid Openeye Name: hydrogen sulfate; 2,5,7-trinitro-9-(5-phenyldithiol-1-ium-3-yl)-9H-fluorene-4-carboxylic acid CAS Name: hydrogen sulfate; 2,5,7-trinitro-9-(5-phenyl-3-dithiol-1-iumyl)-9H-fluorene-4-carboxylic acid IUPAC Name: hydrogen sulfate; 2,5,7-trinitro-9-(5-phenyldithiol-1-ium-3-yl)-9H-fluorene-4-carboxylic acid Traditional Name: 2,5,7-trinitro-9-(5-phenyldithiol-1-ium-3-yl)-9H-fluorene-4-carboxylic acid bisulfate Formula: C23H13N3O12S3 MolecularWeight: 619.55722

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=[S+]SC(=C2)C3C4=CC(=CC(=C4C5=C3C=C(C=C5C(=O)O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].OS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=[S+]SC(=C2)C3C4=CC(=CC(=C4C5=C3C=C(C=C5C(=O)O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].OS(=O)(=O)[O-]

InChI

InChI=1S/C23H11N3O8S2.H2O4S/c27-23(28)16-8-12(24(29)30)6-14-20(19-10-18(35-36-19)11-4-2-1-3-5-11)15-7-13(25(31)32)9-17(26(33)34)22(15)21(14)16;1-5(2,3)4/h1-10,20H;(H2,1,2,3,4)