bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate

C113H109F8IO20S2 — CID 160861473

IUPACbis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1.CC(C)(C)OC(=O)Oc1ccc(OCC(C(=O)[O-])C(F)(F)F)cc1.CC(C)(C)OC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20F2O7.C21H20F2O6.C20H26I.C18H14FS.C18H14OS.C15H17F3O6/c1-20(2,3)30-19(27)28-15-11-9-14(10-12-15)17(24)29-16(21(22,23)18(25)26)13-7-5-4-6-8-13;1-20(2,3)29-18(25)15-12-8-7-11-14(15)17(24)28-16(21(22,23)19(26)27)13-9-5-4-6-10-13;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-14(2,3)24-13(21)23-10-6-4-9(5-7-10)22-8-11(12(19)20)15(16,17)18/h4-12,16H,1-3H3,(H,25,26);4-12,16H,1-3H3,(H,26,27);7-14H,1-6H3;2*1-14H;4-7,11H,8H2,1-3H3,(H,19,20)/q;;2*+1;;/p-2
InChIKeySKNWKPRZIHPKJA-UHFFFAOYSA-L
MW2130.12 g/mol
LogP20.34
Rot. Bonds25

About bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate

bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate (PubChem CID 160861473) has the molecular formula C113H109F8IO20S2 and a molecular weight of 2130.12 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate
PubChem CID160861473
Molecular FormulaC113H109F8IO20S2
Molecular Weight2130.12 g/mol
Exact Mass2128.59
IUPAC Namebis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1.CC(C)(C)OC(=O)Oc1ccc(OCC(C(=O)[O-])C(F)(F)F)cc1.CC(C)(C)OC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20F2O7.C21H20F2O6.C20H26I.C18H14FS.C18H14OS.C15H17F3O6/c1-20(2,3)30-19(27)28-15-11-9-14(10-12-15)17(24)29-16(21(22,23)18(25)26)13-7-5-4-6-8-13;1-20(2,3)29-18(25)15-12-8-7-11-14(15)17(24)28-16(21(22,23)19(26)27)13-9-5-4-6-10-13;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-14(2,3)24-13(21)23-10-6-4-9(5-7-10)22-8-11(12(19)20)15(16,17)18/h4-12,16H,1-3H3,(H,25,26);4-12,16H,1-3H3,(H,26,27);7-14H,1-6H3;2*1-14H;4-7,11H,8H2,1-3H3,(H,19,20)/q;;2*+1;;/p-2
InChIKeySKNWKPRZIHPKJA-UHFFFAOYSA-L
XLogP20.34
TPSA299.81 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.12
LogP ≤ 520.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate with MolForge

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Related Compounds

[4-[(1S,2S)-2-[4-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl]sulfanylcarbonylcyclohexanecarbonyl]sulfanylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoate
CID 59181122
3-Cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)
CID 157319662
3-[4-[12-(2,2-Dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 157484326
3-(1-Adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)
CID 158198384
(4-Tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 159750344
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160551320
3-[3,4-Bis[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[3,5-diiodo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;(4-hydroxyphenyl)-diphenylsulfanium
CID 161842122
[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxycyclohexyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[1-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;tritium monohydride
CID 161889755

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate (CID 160861473) is bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate is CC(C)(C)OC(=O)Oc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1.CC(C)(C)OC(=O)Oc1ccc(OCC(C(=O)[O-])C(F)(F)F)cc1.CC(C)(C)OC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate?
The InChIKey is SKNWKPRZIHPKJA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H20F2O7.C21H20F2O6.C20H26I.C18H14FS.C18H14OS.C15H17F3O6/c1-20(2,3)30-19(27)28-15-11-9-14(10-12-15)17(24)29-16(21(22,23)18(25)26)13-7-5-4-6-8-13;1-20(2,3)29-18(25)15-12-8-7-11-14(15)17(24)28-16(21(22,23)19(26)27)13-9-5-4-6-10-13;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-14(2,3)24-13(21)23-10-6-4-9(5-7-10)22-8-11(12(19)20)15(16,17)18/h4-12,16H,1-3H3,(H,25,26);4-12,16H,1-3H3,(H,26,27);7-14H,1-6H3;2*1-14H;4-7,11H,8H2,1-3H3,(H,19,20)/q;;2*+1;;/p-2.
What are the key properties of bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate?
bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate has a molecular weight of 2130.12 g/mol, XLogP of 20.34, 25 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]methyl]propanoate is sourced from PubChem (CID 160861473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).