[bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate

C15H14F3IO5S — CID 134852139

IUPAC[bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(OC)cc2)cc1
InChIInChI=1S/C15H14F3IO5S/c1-22-13-7-3-11(4-8-13)19(24-25(20,21)15(16,17)18)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3
InChIKeyYBPCFWANDBVCGM-UHFFFAOYSA-N
MW490.24 g/mol
LogP4.03
Rot. Bonds6

About [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate

[bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134852139) has the molecular formula C15H14F3IO5S and a molecular weight of 490.24 g/mol. Its IUPAC name is [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134852139
Molecular FormulaC15H14F3IO5S
Molecular Weight490.24 g/mol
Exact Mass489.96
IUPAC Name[bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(OC)cc2)cc1
InChIInChI=1S/C15H14F3IO5S/c1-22-13-7-3-11(4-8-13)19(24-25(20,21)15(16,17)18)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3
InChIKeyYBPCFWANDBVCGM-UHFFFAOYSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 134852139) is [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate is COc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(OC)cc2)cc1.
What is the InChIKey of [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is YBPCFWANDBVCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3IO5S/c1-22-13-7-3-11(4-8-13)19(24-25(20,21)15(16,17)18)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3.
What are the key properties of [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 490.24 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134852139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).