bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate

C21H12F9IO3S — CID 22389926

IUPACbis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESFC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C14H8F6I.C7H5F3O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyNYDCHQBRXGAEPO-UHFFFAOYSA-M
MW642.28 g/mol
LogP3.46
Rot. Bonds3

About bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate

bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 22389926) has the molecular formula C21H12F9IO3S and a molecular weight of 642.28 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID22389926
Molecular FormulaC21H12F9IO3S
Molecular Weight642.28 g/mol
Exact Mass641.94
IUPAC Namebis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESFC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C14H8F6I.C7H5F3O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyNYDCHQBRXGAEPO-UHFFFAOYSA-M
XLogP3.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.28
LogP ≤ 53.46
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate (CID 22389926) is bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate is FC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is NYDCHQBRXGAEPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8F6I.C7H5F3O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate?
bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 642.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethyl)phenyl]iodanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22389926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).