[4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)

C34H27F6IO6S3 — CID 87707150

About [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)

[4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) (PubChem CID 87707150) has the molecular formula C34H27F6IO6S3 and a molecular weight of 868.68 g/mol. Its IUPAC name is [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
• PubChem CID: 87707150
• Molecular Formula: C34H27F6IO6S3
• Molecular Weight: 868.68 g/mol
• Exact Mass: 867.99
• IUPAC Name: [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
• SMILES: Cc1ccccc1[I+]c1ccc(Cc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C32H27IS.2CHF3O3S/c1-25-10-8-9-15-32(25)33-28-20-16-26(17-21-28)24-27-18-22-31(23-19-27)34(29-11-4-2-5-12-29)30-13-6-3-7-14-30;2*2-1(3,4)8(5,6)7/h2-23H,24H2,1H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: BNPZJHKATBFUBG-UHFFFAOYSA-L
• XLogP: 4.91
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	868.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?

The IUPAC name of [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) (CID 87707150) is [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate).

What is the SMILES notation for [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?

The canonical SMILES for [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) is Cc1ccccc1[I+]c1ccc(Cc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?

The InChIKey is BNPZJHKATBFUBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H27IS.2CHF3O3S/c1-25-10-8-9-15-32(25)33-28-20-16-26(17-21-28)24-27-18-22-31(23-19-27)34(29-11-4-2-5-12-29)30-13-6-3-7-14-30;2*2-1(3,4)8(5,6)7/h2-23H,24H2,1H3;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?

[4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) has a molecular weight of 868.68 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 87707150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).