[bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate

C15H8F9IO3S — CID 134852140

IUPAC[bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C15H8F9IO3S/c16-13(17,18)9-1-5-11(6-2-9)25(28-29(26,27)15(22,23)24)12-7-3-10(4-8-12)14(19,20)21/h1-8H
InChIKeyZMTACIQWXUULTH-UHFFFAOYSA-N
MW566.18 g/mol
LogP6.05
Rot. Bonds4

About [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate

[bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134852140) has the molecular formula C15H8F9IO3S and a molecular weight of 566.18 g/mol. Its IUPAC name is [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134852140
Molecular FormulaC15H8F9IO3S
Molecular Weight566.18 g/mol
Exact Mass565.91
IUPAC Name[bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C15H8F9IO3S/c16-13(17,18)9-1-5-11(6-2-9)25(28-29(26,27)15(22,23)24)12-7-3-10(4-8-12)14(19,20)21/h1-8H
InChIKeyZMTACIQWXUULTH-UHFFFAOYSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.18
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate (CID 134852140) is [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is ZMTACIQWXUULTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F9IO3S/c16-13(17,18)9-1-5-11(6-2-9)25(28-29(26,27)15(22,23)24)12-7-3-10(4-8-12)14(19,20)21/h1-8H.
What are the key properties of [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate?
[bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 566.18 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(trifluoromethyl)phenyl]-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134852140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).