bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)

C128H120F9I6O28S7- — CID 158579188

About bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)

bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate) (PubChem CID 158579188) has the molecular formula C128H120F9I6O28S7- and a molecular weight of 3263.21 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)
• PubChem CID: 158579188
• Molecular Formula: C128H120F9I6O28S7-
• Molecular Weight: 3263.21 g/mol
• Exact Mass: 3261.01
• IUPAC Name: bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)
• SMILES: CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccc(S(=O)(=O)[O-])cc2c(OCC)c2ccc(SOO[O-])cc12.COc1ccc([I+]c2ccc(OC)c3ccccc23)c2ccccc12.COc1ccc([I+]c2ccccc2)cc1.COc1ccc([I+]c2ccccc2)cc1.COc1ccc([I+]c2ccccc2)cc1.Cc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/C22H18IO2.C20H26I.C18H18O8S2.3C13H12IO.C12H10I.2C7H8O3S.3CHF3O3S/c1-24-21-13-11-19(15-7-3-5-9-17(15)21)23-20-12-14-22(25-2)18-10-6-4-8-16(18)20;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-23-17-14-8-6-12(28(20,21)22)10-16(14)18(24-4-2)13-7-5-11(9-15(13)17)27-26-25-19;3*1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-2-4-7(5-3-6)11-10-9-8;3*2-1(3,4)8(5,6)7/h3-14H,1-2H3;7-14H,1-6H3;5-10,19H,3-4H2,1-2H3,(H,20,21,22);3*2-10H,1H3;1-10H;2*2-5,8H,1H3;3*(H,5,6,7)/q2*+1;;4*+1;;;;;/p-7
• InChIKey: HTAPNLABJPOOJM-UHFFFAOYSA-G
• XLogP: 9.36
• TPSA: 417.97 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3263.21
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)?

The IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate) (CID 158579188) is bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate).

What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)?

The canonical SMILES for bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate) is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccc(S(=O)(=O)[O-])cc2c(OCC)c2ccc(SOO[O-])cc12.COc1ccc([I+]c2ccc(OC)c3ccccc23)c2ccccc12.COc1ccc([I+]c2ccccc2)cc1.COc1ccc([I+]c2ccccc2)cc1.COc1ccc([I+]c2ccccc2)cc1.Cc1ccc(SOO[O-])cc1.Cc1ccc(SOO[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)?

The InChIKey is HTAPNLABJPOOJM-UHFFFAOYSA-G. The full InChI is InChI=1S/C22H18IO2.C20H26I.C18H18O8S2.3C13H12IO.C12H10I.2C7H8O3S.3CHF3O3S/c1-24-21-13-11-19(15-7-3-5-9-17(15)21)23-20-12-14-22(25-2)18-10-6-4-8-16(18)20;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-23-17-14-8-6-12(28(20,21)22)10-16(14)18(24-4-2)13-7-5-11(9-15(13)17)27-26-25-19;3*1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-2-4-7(5-3-6)11-10-9-8;3*2-1(3,4)8(5,6)7/h3-14H,1-2H3;7-14H,1-6H3;5-10,19H,3-4H2,1-2H3,(H,20,21,22);3*2-10H,1H3;1-10H;2*2-5,8H,1H3;3*(H,5,6,7)/q2*+1;;4*+1;;;;;/p-7.

What are the key properties of bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)?

bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate) has a molecular weight of 3263.21 g/mol, XLogP of 9.36, 31 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 158579188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).