3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate

C13H14F3IO3S — CID 11048332

IUPAC3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESCC(C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H14I.CHF3O3S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOKWTWHNSLUPSJD-UHFFFAOYSA-M
MW434.22 g/mol
LogP0.00
Rot. Bonds1

About 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate

3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate (PubChem CID 11048332) has the molecular formula C13H14F3IO3S and a molecular weight of 434.22 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
PubChem CID11048332
Molecular FormulaC13H14F3IO3S
Molecular Weight434.22 g/mol
Exact Mass433.97
IUPAC Name3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESCC(C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H14I.CHF3O3S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOKWTWHNSLUPSJD-UHFFFAOYSA-M
XLogP0.00
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate (CID 11048332) is 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate is CC(C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is OKWTWHNSLUPSJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14I.CHF3O3S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate?
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 434.22 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 11048332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).