[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate

C11H9F6IO7S2 — CID 134930402

IUPAC[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/I(OS(=O)(=O)C(F)(F)F)c1ccccc1)CO)C(F)(F)F
InChIInChI=1S/C11H9F6IO7S2/c12-10(13,14)26(20,21)24-9(7-19)6-18(8-4-2-1-3-5-8)25-27(22,23)11(15,16)17/h1-6,19H,7H2/b9-6+
InChIKeyHVALLZZBPCGHDP-RMKNXTFCSA-N
MW558.21 g/mol
LogP2.84
Rot. Bonds7

About [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate

[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 134930402) has the molecular formula C11H9F6IO7S2 and a molecular weight of 558.21 g/mol. Its IUPAC name is [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
PubChem CID134930402
Molecular FormulaC11H9F6IO7S2
Molecular Weight558.21 g/mol
Exact Mass557.87
IUPAC Name[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/I(OS(=O)(=O)C(F)(F)F)c1ccccc1)CO)C(F)(F)F
InChIInChI=1S/C11H9F6IO7S2/c12-10(13,14)26(20,21)24-9(7-19)6-18(8-4-2-1-3-5-8)25-27(22,23)11(15,16)17/h1-6,19H,7H2/b9-6+
InChIKeyHVALLZZBPCGHDP-RMKNXTFCSA-N
XLogP2.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
CID 134929536
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate
CID 10448088
trifluoromethylsulfonyl benzoate
CID 11064956
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
CID 162570557
[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate
CID 125475043

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate (CID 134930402) is [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate is O=S(=O)(O/C(=C/I(OS(=O)(=O)C(F)(F)F)c1ccccc1)CO)C(F)(F)F.
What is the InChIKey of [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is HVALLZZBPCGHDP-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9F6IO7S2/c12-10(13,14)26(20,21)24-9(7-19)6-18(8-4-2-1-3-5-8)25-27(22,23)11(15,16)17/h1-6,19H,7H2/b9-6+.
What are the key properties of [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 558.21 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134930402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).