[3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate

C11H10F3IO4S — CID 15937044

IUPAC[3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCOCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3IO4S/c1-18-9-5-8-15(10-6-3-2-4-7-10)19-20(16,17)11(12,13)14/h2-4,6-7H,9H2,1H3
InChIKeyVNIBPEQBNRIEDJ-UHFFFAOYSA-N
MW422.16 g/mol
LogP2.75
Rot. Bonds4

About [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate

[3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 15937044) has the molecular formula C11H10F3IO4S and a molecular weight of 422.16 g/mol. Its IUPAC name is [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID15937044
Molecular FormulaC11H10F3IO4S
Molecular Weight422.16 g/mol
Exact Mass421.93
IUPAC Name[3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCOCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3IO4S/c1-18-9-5-8-15(10-6-3-2-4-7-10)19-20(16,17)11(12,13)14/h2-4,6-7H,9H2,1H3
InChIKeyVNIBPEQBNRIEDJ-UHFFFAOYSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hex-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 10938976
[3,3-Dimethylbut-1-ynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 12176271
Phenyl(prop-1-ynyl)iodanium;trifluoromethanesulfonate
CID 11111958
Ethynyl(phenyl)iodonium trifluoromethanesulfonate
CID 10959799
3,3-Dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332
3-Methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11122679
[Hex-1-ynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 12176269
[Phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl] acetate
CID 14764335
Ethynyl phenyl trifluoromethanesulfonoperoxoyl iodide
CID 14958625
Hex-1-ynyl(phenyl)iodonium; trifluoromethanesulfonic acid
CID 499002
[(E)-1-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]hex-1-en-2-yl] trifluoromethanesulfonate
CID 5750506
[(E)-2-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]ethenyl] trifluoromethanesulfonate
CID 5827808

Frequently Asked Questions

What is the IUPAC name of [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 15937044) is [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate is COCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is VNIBPEQBNRIEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IO4S/c1-18-9-5-8-15(10-6-3-2-4-7-10)19-20(16,17)11(12,13)14/h2-4,6-7H,9H2,1H3.
What are the key properties of [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 422.16 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxyprop-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15937044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).