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

C16H16F3IO3S — CID 15046624

IUPAC[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c(C)c1
InChIInChI=1S/C16H16F3IO3S/c1-11-9-12(2)15(13(3)10-11)20(14-7-5-4-6-8-14)23-24(21,22)16(17,18)19/h4-10H,1-3H3
InChIKeyFSDRYJHXLHKJID-UHFFFAOYSA-N
MW472.27 g/mol
LogP4.94
Rot. Bonds4

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

[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 15046624) has the molecular formula C16H16F3IO3S and a molecular weight of 472.27 g/mol. Its IUPAC name is [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID15046624
Molecular FormulaC16H16F3IO3S
Molecular Weight472.27 g/mol
Exact Mass471.98
IUPAC Name[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c(C)c1
InChIInChI=1S/C16H16F3IO3S/c1-11-9-12(2)15(13(3)10-11)20(14-7-5-4-6-8-14)23-24(21,22)16(17,18)19/h4-10H,1-3H3
InChIKeyFSDRYJHXLHKJID-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 54.94
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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Related Compounds

[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 122376914
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912
[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 101392343
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951
[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134930331
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane
CID 102139960

Frequently Asked Questions

What is the IUPAC name of [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate (CID 15046624) is [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate is Cc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c(C)c1.
What is the InChIKey of [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is FSDRYJHXLHKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3IO3S/c1-11-9-12(2)15(13(3)10-11)20(14-7-5-4-6-8-14)23-24(21,22)16(17,18)19/h4-10H,1-3H3.
What are the key properties of [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 472.27 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15046624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).