[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

C25H18F3IO3S — CID 154635951

IUPAC[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H18F3IO3S/c26-25(27,28)33(30,31)32-29(23-17-9-7-15-21(23)19-11-3-1-4-12-19)24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H
InChIKeyPUTQYVLBURMKJK-UHFFFAOYSA-N
MW582.38 g/mol
LogP7.35
Rot. Bonds6

About [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 154635951) has the molecular formula C25H18F3IO3S and a molecular weight of 582.38 g/mol. Its IUPAC name is [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID154635951
Molecular FormulaC25H18F3IO3S
Molecular Weight582.38 g/mol
Exact Mass582.00
IUPAC Name[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H18F3IO3S/c26-25(27,28)33(30,31)32-29(23-17-9-7-15-21(23)19-11-3-1-4-12-19)24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H
InChIKeyPUTQYVLBURMKJK-UHFFFAOYSA-N
XLogP7.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.38
LogP ≤ 57.35
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(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 154635951) is [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is PUTQYVLBURMKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3IO3S/c26-25(27,28)33(30,31)32-29(23-17-9-7-15-21(23)19-11-3-1-4-12-19)24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H.
What are the key properties of [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 582.38 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 154635951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).