tris[[2-nitro-6-(trifluoromethyl)phenyl]methyl] benzene-1,3,5-trisulfonate

Systemtic Name: tris[[2-nitro-6-(trifluoromethyl)phenyl]methyl] benzene-1,3,5-trisulfonate Openeye Name: tris[[2-nitro-6-(trifluoromethyl)phenyl]methyl] benzene-1,3,5-trisulfonate CAS Name: benzene-1,3,5-trisulfonic acid tris[[2-nitro-6-(trifluoromethyl)phenyl]methyl] ester IUPAC Name: tris[[2-nitro-6-(trifluoromethyl)phenyl]methyl] benzene-1,3,5-trisulfonate Traditional Name: benzene-1,3,5-trisulfonic acid tris[2-nitro-6-(trifluoromethyl)benzyl] ester Formula: C30H18F9N3O15S3 MolecularWeight: 927.655649

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)[N+](=O)[O-])COS(=O)(=O)C2=CC(=CC(=C2)S(=O)(=O)OCC3=C(C=CC=C3[N+](=O)[O-])C(F)(F)F)S(=O)(=O)OCC4=C(C=CC=C4[N+](=O)[O-])C(F)(F)F)C(F)(F)F

Isomeric SMILES

C1=CC(=C(C(=C1)[N+](=O)[O-])COS(=O)(=O)C2=CC(=CC(=C2)S(=O)(=O)OCC3=C(C=CC=C3[N+](=O)[O-])C(F)(F)F)S(=O)(=O)OCC4=C(C=CC=C4[N+](=O)[O-])C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H18F9N3O15S3/c31-28(32,33)22-4-1-7-25(40(43)44)19(22)13-55-58(49,50)16-10-17(59(51,52)56-14-20-23(29(34,35)36)5-2-8-26(20)41(45)46)12-18(11-16)60(53,54)57-15-21-24(30(37,38)39)6-3-9-27(21)42(47)48/h1-12H,13-15H2