3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate

C11H10F3IO4S — CID 11122679

IUPAC3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESCOCC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10IO.CHF3O3S/c1-12-9-5-8-11-10-6-3-2-4-7-10;2-1(3,4)8(5,6)7/h2-4,6-7H,9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZHBBNNODDVWPBS-UHFFFAOYSA-M
MW422.16 g/mol
LogP-1.40
Rot. Bonds2

About 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate

3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate (PubChem CID 11122679) has the molecular formula C11H10F3IO4S and a molecular weight of 422.16 g/mol. Its IUPAC name is 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
PubChem CID11122679
Molecular FormulaC11H10F3IO4S
Molecular Weight422.16 g/mol
Exact Mass421.93
IUPAC Name3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESCOCC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10IO.CHF3O3S/c1-12-9-5-8-11-10-6-3-2-4-7-10;2-1(3,4)8(5,6)7/h2-4,6-7H,9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZHBBNNODDVWPBS-UHFFFAOYSA-M
XLogP-1.40
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate (CID 11122679) is 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate is COCC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is ZHBBNNODDVWPBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10IO.CHF3O3S/c1-12-9-5-8-11-10-6-3-2-4-7-10;2-1(3,4)8(5,6)7/h2-4,6-7H,9H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
3-methoxyprop-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 422.16 g/mol, XLogP of -1.40, 2 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)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 11122679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).