bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate

C80H63Br6F13I2O17S4 — CID 162175109

IUPACbis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(Br)cc(Br)cc1Br.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(Br)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H26I.C18H13OS.C12H10I.C10H6Br3F3O5S.C10H7Br2F3O6S.C10H4BrF7O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;11-4-7(14)5(12)3(6(13)8(4)15)9(19)23-2(10(16,17)18)1-24(20,21)22/h7-14H,1-6H3;1-13H;1-10H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);2H,1H2,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyZOHCXRIQKYKHPA-UHFFFAOYSA-K
MW2404.84 g/mol
LogP15.91
Rot. Bonds17

About bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate

bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate (PubChem CID 162175109) has the molecular formula C80H63Br6F13I2O17S4 and a molecular weight of 2404.84 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate
PubChem CID162175109
Molecular FormulaC80H63Br6F13I2O17S4
Molecular Weight2404.84 g/mol
Exact Mass2397.59
IUPAC Namebis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(Br)cc(Br)cc1Br.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(Br)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H26I.C18H13OS.C12H10I.C10H6Br3F3O5S.C10H7Br2F3O6S.C10H4BrF7O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;11-4-7(14)5(12)3(6(13)8(4)15)9(19)23-2(10(16,17)18)1-24(20,21)22/h7-14H,1-6H3;1-13H;1-10H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);2H,1H2,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyZOHCXRIQKYKHPA-UHFFFAOYSA-K
XLogP15.91
TPSA279.96 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.84
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate
CID 158166155
2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyliodanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 161212289
2-[3-Bromo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4-bromo-3-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 161940200

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate (CID 162175109) is bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(Br)cc(Br)cc1Br.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(Br)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate?
The InChIKey is ZOHCXRIQKYKHPA-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H26I.C18H13OS.C12H10I.C10H6Br3F3O5S.C10H7Br2F3O6S.C10H4BrF7O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-1-5(12)8(6(13)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;11-4-7(14)5(12)3(6(13)8(4)15)9(19)23-2(10(16,17)18)1-24(20,21)22/h7-14H,1-6H3;1-13H;1-10H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);2H,1H2,(H,20,21,22)/q3*+1;;;/p-3.
What are the key properties of bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate?
bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate has a molecular weight of 2404.84 g/mol, XLogP of 15.91, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 162175109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).