4-methyl-2,6-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid

Systemtic Name: 4-methyl-2,6-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid Openeye Name: 4-methyl-2,6-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid CAS Name: 4-methyl-2,6-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid IUPAC Name: 4-methyl-2,6-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid Traditional Name: 4-methyl-2,6-bis(2-nitro-4-triflyl-phenoxy)benzoic acid Formula: C22H12F6N2O12S2 MolecularWeight: 674.457299

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)[N+](=O)[O-])C(=O)O)OC3=C(C=C(C=C3)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)[N+](=O)[O-])C(=O)O)OC3=C(C=C(C=C3)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C22H12F6N2O12S2/c1-10-6-17(41-15-4-2-11(8-13(15)29(33)34)43(37,38)21(23,24)25)19(20(31)32)18(7-10)42-16-5-3-12(9-14(16)30(35)36)44(39,40)22(26,27)28/h2-9H,1H3,(H,31,32)