phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate

C14H9F6IO3S — CID 117064604

IUPACphenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)c1cccc([I+]c2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H9F3I.CHF3O3S/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
InChIKeyOSSLDNUSYGVAIB-UHFFFAOYSA-M
MW498.18 g/mol
LogP0.89
Rot. Bonds2

About phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate

phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate (PubChem CID 117064604) has the molecular formula C14H9F6IO3S and a molecular weight of 498.18 g/mol. Its IUPAC name is phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
PubChem CID117064604
Molecular FormulaC14H9F6IO3S
Molecular Weight498.18 g/mol
Exact Mass497.92
IUPAC Namephenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)c1cccc([I+]c2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H9F3I.CHF3O3S/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
InChIKeyOSSLDNUSYGVAIB-UHFFFAOYSA-M
XLogP0.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
The IUPAC name of phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate (CID 117064604) is phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate is FC(F)(F)c1cccc([I+]c2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
The InChIKey is OSSLDNUSYGVAIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3I.CHF3O3S/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate has a molecular weight of 498.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 117064604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).