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

C10H5F6IO3S — CID 25186202

IUPACphenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H5F3I.CHF3O3S/c10-9(11,12)6-7-13-8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyMJHQRYPCNLSRQM-UHFFFAOYSA-M
MW446.11 g/mol
LogP-0.48
Rot. Bonds1

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

phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate (PubChem CID 25186202) has the molecular formula C10H5F6IO3S and a molecular weight of 446.11 g/mol. Its IUPAC name is phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
PubChem CID25186202
Molecular FormulaC10H5F6IO3S
Molecular Weight446.11 g/mol
Exact Mass445.89
IUPAC Namephenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H5F3I.CHF3O3S/c10-9(11,12)6-7-13-8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyMJHQRYPCNLSRQM-UHFFFAOYSA-M
XLogP-0.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.11
LogP ≤ 5-0.48
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 phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate (CID 25186202) is phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate is FC(F)(F)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate?
The InChIKey is MJHQRYPCNLSRQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F3I.CHF3O3S/c10-9(11,12)6-7-13-8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate?
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate has a molecular weight of 446.11 g/mol, XLogP of -0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 25186202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).