(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate

C23H19F8IO5S2 — CID 159275388

IUPAC(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2ccccc2F)c(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)(c1ccccc1F)C(F)(F)F
InChIInChI=1S/C15H15FI.C7H4F4O2S.CHF3O3S/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16;8-5-3-1-2-4-6(5)14(12,13)7(9,10)11;2-1(3,4)8(5,6)7/h4-9H,1-3H3;1-4H;(H,5,6,7)/q+1;;/p-1
InChIKeyKYFXEEDLGZYNPN-UHFFFAOYSA-M
MW718.42 g/mol
LogP3.05
Rot. Bonds3

About (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate

(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate (PubChem CID 159275388) has the molecular formula C23H19F8IO5S2 and a molecular weight of 718.42 g/mol. Its IUPAC name is (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate
PubChem CID159275388
Molecular FormulaC23H19F8IO5S2
Molecular Weight718.42 g/mol
Exact Mass717.96
IUPAC Name(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2ccccc2F)c(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)(c1ccccc1F)C(F)(F)F
InChIInChI=1S/C15H15FI.C7H4F4O2S.CHF3O3S/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16;8-5-3-1-2-4-6(5)14(12,13)7(9,10)11;2-1(3,4)8(5,6)7/h4-9H,1-3H3;1-4H;(H,5,6,7)/q+1;;/p-1
InChIKeyKYFXEEDLGZYNPN-UHFFFAOYSA-M
XLogP3.05
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate?
The IUPAC name of (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate (CID 159275388) is (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate.
What is the SMILES notation for (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate?
The canonical SMILES for (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate is Cc1cc(C)c([I+]c2ccccc2F)c(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)(c1ccccc1F)C(F)(F)F.
What is the InChIKey of (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate?
The InChIKey is KYFXEEDLGZYNPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15FI.C7H4F4O2S.CHF3O3S/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16;8-5-3-1-2-4-6(5)14(12,13)7(9,10)11;2-1(3,4)8(5,6)7/h4-9H,1-3H3;1-4H;(H,5,6,7)/q+1;;/p-1.
What are the key properties of (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate?
(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate has a molecular weight of 718.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate is sourced from PubChem (CID 159275388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).