[6-nitro-5-[2,2,2-tris(fluoranyl)ethanoylamino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [6-nitro-5-[2,2,2-tris(fluoranyl)ethanoylamino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [6-nitro-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-nitro-5-[(2,2,2-trifluoro-1-oxoethyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [6-nitro-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-nitro-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester Formula: C18H15F3N2O8S MolecularWeight: 476.38051

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=C(O2)C(=C(C=C3)[N+](=O)[O-])NC(=O)C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=C(O2)C(=C(C=C3)[N+](=O)[O-])NC(=O)C(F)(F)F

InChI

InChI=1S/C18H15F3N2O8S/c1-10-2-4-12(5-3-10)32(27,28)30-9-11-8-29-14-7-6-13(23(25)26)15(16(14)31-11)22-17(24)18(19,20)21/h2-7,11H,8-9H2,1H3,(H,22,24)