3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate

C111H58F51I13O39S-8 — CID 165104280

IUPAC3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate
SMILESCOCOc1c(I)cc(I)cc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.Cc1ccc(C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.O=C([O-])CC(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(F)c(F)c(F)c1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(I)cc(I)c1O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1ccccc1Sc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H12F6O4S.C16H11F6I3O6.C14H7F6I3O6.C14H10F6I2O6.C13H10F6O4.C12H5F9O4.C12H5F6I3O4.C12H6F6I2O5/c19-17(20,21)16(10-14(25)26,18(22,23)24)28-15(27)12-8-4-5-9-13(12)29-11-6-2-1-3-7-11;17-15(18,19)14(6-10(26)27,16(20,21)22)31-11(28)2-1-3-30-13(29)8-4-7(23)5-9(24)12(8)25;15-13(16,17)12(3-8(24)25,14(18,19)20)29-9(26)4-28-11(27)6-1-5(21)2-7(22)10(6)23;1-26-5-27-10-7(2-6(21)3-8(10)22)11(25)28-12(4-9(23)24,13(15,16)17)14(18,19)20;1-7-2-4-8(5-3-7)10(22)23-11(6-9(20)21,12(14,15)16)13(17,18)19;13-5-1-4(2-6(14)8(5)15)9(24)25-10(3-7(22)23,11(16,17)18)12(19,20)21;13-11(14,15)10(3-7(22)23,12(16,17)18)25-9(24)5-1-4(19)2-6(20)8(5)21;13-11(14,15)10(3-7(21)22,12(16,17)18)25-9(24)5-1-4(19)2-6(20)8(5)23/h1-9H,10H2,(H,25,26);4-5H,1-3,6H2,(H,26,27);1-2H,3-4H2,(H,24,25);2-3H,4-5H2,1H3,(H,23,24);2-5H,6H2,1H3,(H,20,21);2*1-2H,3H2,(H,22,23);1-2,23H,3H2,(H,21,22)/p-8
InChIKeyYWFQZHIOXQGMCC-UHFFFAOYSA-F
MW4666.36 g/mol
LogP25.07
Rot. Bonds43

About 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate

3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate (PubChem CID 165104280) has the molecular formula C111H58F51I13O39S-8 and a molecular weight of 4666.36 g/mol. Its IUPAC name is 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate.

Molecular Properties

Compound Name3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate
PubChem CID165104280
Molecular FormulaC111H58F51I13O39S-8
Molecular Weight4666.36 g/mol
Exact Mass4664.91
IUPAC Name3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate
SMILESCOCOc1c(I)cc(I)cc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.Cc1ccc(C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.O=C([O-])CC(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(F)c(F)c(F)c1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(I)cc(I)c1O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1ccccc1Sc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H12F6O4S.C16H11F6I3O6.C14H7F6I3O6.C14H10F6I2O6.C13H10F6O4.C12H5F9O4.C12H5F6I3O4.C12H6F6I2O5/c19-17(20,21)16(10-14(25)26,18(22,23)24)28-15(27)12-8-4-5-9-13(12)29-11-6-2-1-3-7-11;17-15(18,19)14(6-10(26)27,16(20,21)22)31-11(28)2-1-3-30-13(29)8-4-7(23)5-9(24)12(8)25;15-13(16,17)12(3-8(24)25,14(18,19)20)29-9(26)4-28-11(27)6-1-5(21)2-7(22)10(6)23;1-26-5-27-10-7(2-6(21)3-8(10)22)11(25)28-12(4-9(23)24,13(15,16)17)14(18,19)20;1-7-2-4-8(5-3-7)10(22)23-11(6-9(20)21,12(14,15)16)13(17,18)19;13-5-1-4(2-6(14)8(5)15)9(24)25-10(3-7(22)23,11(16,17)18)12(19,20)21;13-11(14,15)10(3-7(22)23,12(16,17)18)25-9(24)5-1-4(19)2-6(20)8(5)21;13-11(14,15)10(3-7(21)22,12(16,17)18)25-9(24)5-1-4(19)2-6(20)8(5)23/h1-9H,10H2,(H,25,26);4-5H,1-3,6H2,(H,26,27);1-2H,3-4H2,(H,24,25);2-3H,4-5H2,1H3,(H,23,24);2-5H,6H2,1H3,(H,20,21);2*1-2H,3H2,(H,22,23);1-2,23H,3H2,(H,21,22)/p-8
InChIKeyYWFQZHIOXQGMCC-UHFFFAOYSA-F
XLogP25.07
TPSA622.73 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds43
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004666.36
LogP ≤ 525.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate with MolForge

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Related Compounds

2,2-Difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxy]acetate;2,2-difluoro-2-[4-iodo-2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-triiodophenoxy)ethoxy]acetate;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;tetrakis(triphenylsulfanium)
CID 159471761
Diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate
CID 167657543
Diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate
CID 167687080
Bis(3,4-difluorophenyl)-phenylsulfanium;bis(3,5-difluorophenyl)-phenylsulfanium;2-carboxy-3,4,5,6-tetrafluorophenolate;[4-(2,3-difluoro-4-hydroxyphenoxy)phenyl]-diphenylsulfanium;diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)phenyl]sulfanium;5-fluoro-2-iodobenzoate;bis(2-hydroxy-2-methylpropanoate);[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;acetate
CID 165000934

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate?
The IUPAC name of 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate (CID 165104280) is 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate.
What is the SMILES notation for 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate?
The canonical SMILES for 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate is COCOc1c(I)cc(I)cc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.Cc1ccc(C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.O=C([O-])CC(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(F)c(F)c(F)c1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(I)cc(I)c1I)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1cc(I)cc(I)c1O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1ccccc1Sc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate?
The InChIKey is YWFQZHIOXQGMCC-UHFFFAOYSA-F. The full InChI is InChI=1S/C18H12F6O4S.C16H11F6I3O6.C14H7F6I3O6.C14H10F6I2O6.C13H10F6O4.C12H5F9O4.C12H5F6I3O4.C12H6F6I2O5/c19-17(20,21)16(10-14(25)26,18(22,23)24)28-15(27)12-8-4-5-9-13(12)29-11-6-2-1-3-7-11;17-15(18,19)14(6-10(26)27,16(20,21)22)31-11(28)2-1-3-30-13(29)8-4-7(23)5-9(24)12(8)25;15-13(16,17)12(3-8(24)25,14(18,19)20)29-9(26)4-28-11(27)6-1-5(21)2-7(22)10(6)23;1-26-5-27-10-7(2-6(21)3-8(10)22)11(25)28-12(4-9(23)24,13(15,16)17)14(18,19)20;1-7-2-4-8(5-3-7)10(22)23-11(6-9(20)21,12(14,15)16)13(17,18)19;13-5-1-4(2-6(14)8(5)15)9(24)25-10(3-7(22)23,11(16,17)18)12(19,20)21;13-11(14,15)10(3-7(22)23,12(16,17)18)25-9(24)5-1-4(19)2-6(20)8(5)21;13-11(14,15)10(3-7(21)22,12(16,17)18)25-9(24)5-1-4(19)2-6(20)8(5)23/h1-9H,10H2,(H,25,26);4-5H,1-3,6H2,(H,26,27);1-2H,3-4H2,(H,24,25);2-3H,4-5H2,1H3,(H,23,24);2-5H,6H2,1H3,(H,20,21);2*1-2H,3H2,(H,22,23);1-2,23H,3H2,(H,21,22)/p-8.
What are the key properties of 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate?
3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate has a molecular weight of 4666.36 g/mol, XLogP of 25.07, 43 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-diiodo-2-(methoxymethoxy)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(4-methylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(2-phenylsulfanylbenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(3,4,5-trifluorobenzoyl)oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-(2,3,5-triiodobenzoyl)oxybutanoate;4,4,4-trifluoro-3-(trifluoromethyl)-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]butanoate is sourced from PubChem (CID 165104280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).