1,3-benzodioxol-5-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

Systemtic Name: 1,3-benzodioxol-5-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate Openeye Name: 1,3-benzodioxol-5-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate CAS Name: 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]benzoic acid 1,3-benzodioxol-5-yl ester IUPAC Name: 1,3-benzodioxol-5-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate Traditional Name: 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]benzoic acid 1,3-benzodioxol-5-yl ester Formula: C21H12F3NO6S MolecularWeight: 463.38329

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)OC(=O)C3=CC=CC=C3SC4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)OC(=O)C3=CC=CC=C3SC4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C21H12F3NO6S/c22-21(23,24)12-5-8-19(15(9-12)25(27)28)32-18-4-2-1-3-14(18)20(26)31-13-6-7-16-17(10-13)30-11-29-16/h1-10H,11H2