[3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate

C10H3F9INO3S — CID 162534473

IUPAC[3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate
SMILESN#C[I+]c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H3F6IN.CHF3O3S/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1
InChIKeyDCRRICHSPSSSJM-UHFFFAOYSA-M
MW515.09 g/mol
LogP0.52
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate

[3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate (PubChem CID 162534473) has the molecular formula C10H3F9INO3S and a molecular weight of 515.09 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate
PubChem CID162534473
Molecular FormulaC10H3F9INO3S
Molecular Weight515.09 g/mol
Exact Mass514.87
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate
SMILESN#C[I+]c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H3F6IN.CHF3O3S/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1
InChIKeyDCRRICHSPSSSJM-UHFFFAOYSA-M
XLogP0.52
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.09
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate (CID 162534473) is [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate is N#C[I+]c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate?
The InChIKey is DCRRICHSPSSSJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H3F6IN.CHF3O3S/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate?
[3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate has a molecular weight of 515.09 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate is sourced from PubChem (CID 162534473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).