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3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid

3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid

Systemtic Name:3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid
Openeye Name:3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid
CAS Name:3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid
IUPAC Name:3,5-bis[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzoic acid
Traditional Name:3,5-bis(2-nitro-4-triflyl-phenoxy)benzoic acid
Formula: C21H10F6N2O12S2
MolecularWeight: 660.430719
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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1S(=O)(=O)C(F)(F)F)[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=C(C=C(C=C3)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]


Isomeric SMILES

C1=CC(=C(C=C1S(=O)(=O)C(F)(F)F)[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=C(C=C(C=C3)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]


InChI

InChI=1S/C21H10F6N2O12S2/c22-20(23,24)42(36,37)13-1-3-17(15(8-13)28(32)33)40-11-5-10(19(30)31)6-12(7-11)41-18-4-2-14(9-16(18)29(34)35)43(38,39)21(25,26)27/h1-9H,(H,30,31)


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