bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)

C30H28F16I2N2O6S4 — CID 139187545

About bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)

bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate) (PubChem CID 139187545) has the molecular formula C30H28F16I2N2O6S4 and a molecular weight of 1198.61 g/mol. Its IUPAC name is bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)
• PubChem CID: 139187545
• Molecular Formula: C30H28F16I2N2O6S4
• Molecular Weight: 1198.61 g/mol
• Exact Mass: 1197.87
• IUPAC Name: bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)
• SMILES: Cc1cc(C)c([I+]c2ccc(S(F)(F)(F)(F)F)nc2)c(C)c1.Cc1cc(C)c([I+]c2ccc(S(F)(F)(F)(F)F)nc2)c(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/2C14H14F5INS.2CHF3O3S/c2*1-9-6-10(2)14(11(3)7-9)20-12-4-5-13(21-8-12)22(15,16,17,18)19;2*2-1(3,4)8(5,6)7/h2*4-8H,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2
• InChIKey: KFSCQHAZTYCAHI-UHFFFAOYSA-L
• XLogP: 5.69
• TPSA: 140.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)?

The IUPAC name of bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate) (CID 139187545) is bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate).

What is the SMILES notation for bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)?

The canonical SMILES for bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate) is Cc1cc(C)c([I+]c2ccc(S(F)(F)(F)(F)F)nc2)c(C)c1.Cc1cc(C)c([I+]c2ccc(S(F)(F)(F)(F)F)nc2)c(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)?

The InChIKey is KFSCQHAZTYCAHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H14F5INS.2CHF3O3S/c2*1-9-6-10(2)14(11(3)7-9)20-12-4-5-13(21-8-12)22(15,16,17,18)19;2*2-1(3,4)8(5,6)7/h2*4-8H,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2.

What are the key properties of bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)?

bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate) has a molecular weight of 1198.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis([6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139187545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).