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

Systemtic Name: [6-azanyl-5-[2,2,2-tris(fluoranyl)ethanoylamino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [6-amino-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-amino-5-[(2,2,2-trifluoro-1-oxoethyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [6-amino-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-amino-5-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester Formula: C18H17F3N2O6S MolecularWeight: 446.39759

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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)NC(=O)C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=C(O2)C(=C(C=C3)N)NC(=O)C(F)(F)F

InChI

InChI=1S/C18H17F3N2O6S/c1-10-2-4-12(5-3-10)30(25,26)28-9-11-8-27-14-7-6-13(22)15(16(14)29-11)23-17(24)18(19,20)21/h2-7,11H,8-9,22H2,1H3,(H,23,24)