phenyl-(4-prop-2-ynoyloxyphenyl)iodanium

C15H10IO2+ — CID 153419260

IUPACphenyl-(4-prop-2-ynoyloxyphenyl)iodanium
SMILESC#CC(=O)Oc1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C15H10IO2/c1-2-15(17)18-14-10-8-13(9-11-14)16-12-6-4-3-5-7-12/h1,3-11H/q+1
InChIKeyYRWUHWZFFFUTCT-UHFFFAOYSA-N
MW349.15 g/mol
LogP-0.65
Rot. Bonds3

About phenyl-(4-prop-2-ynoyloxyphenyl)iodanium

phenyl-(4-prop-2-ynoyloxyphenyl)iodanium (PubChem CID 153419260) has the molecular formula C15H10IO2+ and a molecular weight of 349.15 g/mol. Its IUPAC name is phenyl-(4-prop-2-ynoyloxyphenyl)iodanium.

Molecular Properties

Compound Namephenyl-(4-prop-2-ynoyloxyphenyl)iodanium
PubChem CID153419260
Molecular FormulaC15H10IO2+
Molecular Weight349.15 g/mol
Exact Mass348.97
IUPAC Namephenyl-(4-prop-2-ynoyloxyphenyl)iodanium
SMILESC#CC(=O)Oc1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C15H10IO2/c1-2-15(17)18-14-10-8-13(9-11-14)16-12-6-4-3-5-7-12/h1,3-11H/q+1
InChIKeyYRWUHWZFFFUTCT-UHFFFAOYSA-N
XLogP-0.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-2-ynedioic acid;phenyl prop-2-ynoate
CID 174844571
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499
(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium
CID 89022191
diphenyliodanium;hydroiodide
CID 54604341
[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium
CID 89022185
CID 173148685
CID 173148685
(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
CID 130428367
[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
CID 139291678
diphenyliodanium;ethane;methane
CID 159636739
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322

Frequently Asked Questions

What is the IUPAC name of phenyl-(4-prop-2-ynoyloxyphenyl)iodanium?
The IUPAC name of phenyl-(4-prop-2-ynoyloxyphenyl)iodanium (CID 153419260) is phenyl-(4-prop-2-ynoyloxyphenyl)iodanium.
What is the SMILES notation for phenyl-(4-prop-2-ynoyloxyphenyl)iodanium?
The canonical SMILES for phenyl-(4-prop-2-ynoyloxyphenyl)iodanium is C#CC(=O)Oc1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of phenyl-(4-prop-2-ynoyloxyphenyl)iodanium?
The InChIKey is YRWUHWZFFFUTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IO2/c1-2-15(17)18-14-10-8-13(9-11-14)16-12-6-4-3-5-7-12/h1,3-11H/q+1.
What are the key properties of phenyl-(4-prop-2-ynoyloxyphenyl)iodanium?
phenyl-(4-prop-2-ynoyloxyphenyl)iodanium has a molecular weight of 349.15 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(4-prop-2-ynoyloxyphenyl)iodanium is sourced from PubChem (CID 153419260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).