[phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate

C16H16F3IO6S — CID 15366976

IUPAC[phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H16F3IO6S/c1-23-12-9-13(24-2)15(14(10-12)25-3)20(11-7-5-4-6-8-11)26-27(21,22)16(17,18)19/h4-10H,1-3H3
InChIKeyWOHBEPOVRCIOEN-UHFFFAOYSA-N
MW520.26 g/mol
LogP4.04
Rot. Bonds7

About [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate

[phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 15366976) has the molecular formula C16H16F3IO6S and a molecular weight of 520.26 g/mol. Its IUPAC name is [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID15366976
Molecular FormulaC16H16F3IO6S
Molecular Weight520.26 g/mol
Exact Mass519.97
IUPAC Name[phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H16F3IO6S/c1-23-12-9-13(24-2)15(14(10-12)25-3)20(11-7-5-4-6-8-11)26-27(21,22)16(17,18)19/h4-10H,1-3H3
InChIKeyWOHBEPOVRCIOEN-UHFFFAOYSA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.26
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethoxyphenyl trifluoromethanesulfonate
CID 592708
3,5-Dimethoxyphenyl trifluoromethanesulfonate
CID 5044558
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
3-Methoxyphenyl trifluoromethanesulfonate
CID 565633
[(4-Trifluoromethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
CID 131697921
4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate
CID 132274944
(4-Methoxyphenyl)(phenyl)iodonium trifluoromethanesulfonate
CID 2734852
(2-Methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate
CID 11144978
Bis(4-methoxyphenyl)iodonium Trifluoromethanesulfonate
CID 11191031
2-Iodo-3-methoxyphenyl trifluoromethanesulfonate
CID 11372465
[(4-Methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046625
1-(Difluoromethoxy)-3-methoxy benzene
CID 18736636

Frequently Asked Questions

What is the IUPAC name of [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate (CID 15366976) is [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate is COc1cc(OC)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c(OC)c1.
What is the InChIKey of [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is WOHBEPOVRCIOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3IO6S/c1-23-12-9-13(24-2)15(14(10-12)25-3)20(11-7-5-4-6-8-11)26-27(21,22)16(17,18)19/h4-10H,1-3H3.
What are the key properties of [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
[phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 520.26 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(2,4,6-trimethoxyphenyl)-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15366976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).