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

C107H84Br2F11I11O22S6 — CID 161212289

IUPAC2-(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
SMILESCC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C21H28I.C18H14IS.C18H13S.C12H10I.C10H7Br2F3O6S.C10H6F3I3O5S.C10H7F3I2O6S.C8H3F2I3O5S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h7-16H,1-6H3;1-14H;1-13H;1-10H;1-2,7,16H,3H2,(H,18,19,20);1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyUWJZBSDMWLWMQQ-UHFFFAOYSA-J
MW3678.96 g/mol
LogP24.58
Rot. Bonds26

About 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

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 (PubChem CID 161212289) has the molecular formula C107H84Br2F11I11O22S6 and a molecular weight of 3678.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161212289
Molecular FormulaC107H84Br2F11I11O22S6
Molecular Weight3678.96 g/mol
Exact Mass3675.15
IUPAC Name2-(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
SMILESCC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C21H28I.C18H14IS.C18H13S.C12H10I.C10H7Br2F3O6S.C10H6F3I3O5S.C10H7F3I2O6S.C8H3F2I3O5S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h7-16H,1-6H3;1-14H;1-13H;1-10H;1-2,7,16H,3H2,(H,18,19,20);1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyUWJZBSDMWLWMQQ-UHFFFAOYSA-J
XLogP24.58
TPSA374.46 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003678.96
LogP ≤ 524.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 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-[4-Bromo-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetate;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(2-carboxy-4-iodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(3-fluoro-4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-(4-propan-2-yloxysulfonylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)
CID 160247345
2-(4-Bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)
CID 161140216
4-Butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 161201321
2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-4-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 161454753
1,1-Difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;bis((4-fluorophenyl)-diphenylsulfanium);(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;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;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
CID 161698032
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
1,1-Difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-fluorophenyl)-(4-iodophenyl)-phenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;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;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
CID 163615200
1,1-Difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;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;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(4-fluorophenyl)sulfanium
CID 163938480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is UWJZBSDMWLWMQQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H28I.C18H14IS.C18H13S.C12H10I.C10H7Br2F3O6S.C10H6F3I3O5S.C10H7F3I2O6S.C8H3F2I3O5S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-1-5(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h7-16H,1-6H3;1-14H;1-13H;1-10H;1-2,7,16H,3H2,(H,18,19,20);1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 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?
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 has a molecular weight of 3678.96 g/mol, XLogP of 24.58, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161212289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).