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

C87H88Br2F5I5O15S4 — CID 158166155

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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H28I.C18H30O3S.C18H13OS.C12H10I.C10H7Br2F3O6S.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;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;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(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h7-16H,1-6H3;10-11H,1-9H3,(H,19,20,21);1-13H;1-10H;1-2,7,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q+1;;2*+1;;/p-3
InChIKeyFWWCSTBKOHSSPK-UHFFFAOYSA-K
MW2391.23 g/mol
LogP17.47
Rot. Bonds16

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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate

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 (PubChem CID 158166155) has the molecular formula C87H88Br2F5I5O15S4 and a molecular weight of 2391.23 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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate.

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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate
PubChem CID158166155
Molecular FormulaC87H88Br2F5I5O15S4
Molecular Weight2391.23 g/mol
Exact Mass2387.85
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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H28I.C18H30O3S.C18H13OS.C12H10I.C10H7Br2F3O6S.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;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;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(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h7-16H,1-6H3;10-11H,1-9H3,(H,19,20,21);1-13H;1-10H;1-2,7,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q+1;;2*+1;;/p-3
InChIKeyFWWCSTBKOHSSPK-UHFFFAOYSA-K
XLogP17.47
TPSA253.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002391.23
LogP ≤ 517.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate?
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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate (CID 158166155) 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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate.
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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate?
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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate is CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate?
The InChIKey is FWWCSTBKOHSSPK-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H28I.C18H30O3S.C18H13OS.C12H10I.C10H7Br2F3O6S.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;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;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(8(16)6(12)2-4)9(17)21-7(10(13,14)15)3-22(18,19)20;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h7-16H,1-6H3;10-11H,1-9H3,(H,19,20,21);1-13H;1-10H;1-2,7,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q+1;;2*+1;;/p-3.
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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate?
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 has a molecular weight of 2391.23 g/mol, XLogP of 17.47, 16 rotatable bonds, 1 hydrogen bond donors, and 15 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;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate is sourced from PubChem (CID 158166155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).