9-(1,3-benzodithiol-3-ium-2-yl)-2,7-dinitro-9H-fluorene-4-carboxylic acid; hydrogen sulfate

Systemtic Name: 9-(1,3-benzodithiol-3-ium-2-yl)-2,7-dinitro-9H-fluorene-4-carboxylic acid; hydrogen sulfate Openeye Name: 9-(1,3-benzodithiol-3-ium-2-yl)-2,7-dinitro-9H-fluorene-4-carboxylic acid; hydrogen sulfate CAS Name: 9-(1,3-benzodithiol-3-ium-2-yl)-2,7-dinitro-9H-fluorene-4-carboxylic acid; hydrogen sulfate IUPAC Name: 9-(1,3-benzodithiol-3-ium-2-yl)-2,7-dinitro-9H-fluorene-4-carboxylic acid; hydrogen sulfate Traditional Name: 9-(1,3-benzodithiol-3-ium-2-yl)-2,7-dinitro-9H-fluorene-4-carboxylic acid bisulfate Formula: C21H12N2O10S3 MolecularWeight: 548.52238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)SC(=[S+]2)C3C4=C(C=CC(=C4)[N+](=O)[O-])C5=C3C=C(C=C5C(=O)O)[N+](=O)[O-].OS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)SC(=[S+]2)C3C4=C(C=CC(=C4)[N+](=O)[O-])C5=C3C=C(C=C5C(=O)O)[N+](=O)[O-].OS(=O)(=O)[O-]

InChI

InChI=1S/C21H10N2O6S2.H2O4S/c24-20(25)15-9-11(23(28)29)8-14-18(15)12-6-5-10(22(26)27)7-13(12)19(14)21-30-16-3-1-2-4-17(16)31-21;1-5(2,3)4/h1-9,19H;(H2,1,2,3,4)