[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate

C9H9F3INO4S — CID 14764337

IUPAC[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCC(=O)NI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3INO4S/c1-7(15)14-13(8-5-3-2-4-6-8)18-19(16,17)9(10,11)12/h2-6H,1H3,(H,14,15)
InChIKeyJTHFDRLRESAGLZ-UHFFFAOYSA-N
MW411.14 g/mol
LogP2.19
Rot. Bonds4

About [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate

[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 14764337) has the molecular formula C9H9F3INO4S and a molecular weight of 411.14 g/mol. Its IUPAC name is [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID14764337
Molecular FormulaC9H9F3INO4S
Molecular Weight411.14 g/mol
Exact Mass410.92
IUPAC Name[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCC(=O)NI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3INO4S/c1-7(15)14-13(8-5-3-2-4-6-8)18-19(16,17)9(10,11)12/h2-6H,1H3,(H,14,15)
InChIKeyJTHFDRLRESAGLZ-UHFFFAOYSA-N
XLogP2.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
CID 162570557
[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 101392343
N-phenylacetamide;trifluoromethanesulfonamide
CID 174361044
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134874632
[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
CID 134930402
[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134875245
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951

Frequently Asked Questions

What is the IUPAC name of [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate (CID 14764337) is [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate is CC(=O)NI(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is JTHFDRLRESAGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3INO4S/c1-7(15)14-13(8-5-3-2-4-6-8)18-19(16,17)9(10,11)12/h2-6H,1H3,(H,14,15).
What are the key properties of [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 411.14 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 14764337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).