bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium

C14H8F6IO6S2+ — CID 154723322

IUPACbis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
SMILESO=S(=O)(Oc1ccc([I+]c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C14H8F6IO6S2/c15-13(16,17)28(22,23)26-11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)27-29(24,25)14(18,19)20/h1-8H/q+1
InChIKeyPKBGLSZXBKWOAM-UHFFFAOYSA-N
MW577.24 g/mol
LogP0.27
Rot. Bonds6

About bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium

bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium (PubChem CID 154723322) has the molecular formula C14H8F6IO6S2+ and a molecular weight of 577.24 g/mol. Its IUPAC name is bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium.

Molecular Properties

Compound Namebis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
PubChem CID154723322
Molecular FormulaC14H8F6IO6S2+
Molecular Weight577.24 g/mol
Exact Mass576.87
IUPAC Namebis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
SMILESO=S(=O)(Oc1ccc([I+]c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C14H8F6IO6S2/c15-13(16,17)28(22,23)26-11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)27-29(24,25)14(18,19)20/h1-8H/q+1
InChIKeyPKBGLSZXBKWOAM-UHFFFAOYSA-N
XLogP0.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.24
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
CID 22603567
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 10740035
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578

Frequently Asked Questions

What is the IUPAC name of bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The IUPAC name of bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium (CID 154723322) is bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium.
What is the SMILES notation for bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The canonical SMILES for bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium is O=S(=O)(Oc1ccc([I+]c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The InChIKey is PKBGLSZXBKWOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6IO6S2/c15-13(16,17)28(22,23)26-11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)27-29(24,25)14(18,19)20/h1-8H/q+1.
What are the key properties of bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium has a molecular weight of 577.24 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium is sourced from PubChem (CID 154723322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).