ethynyl(phenyl)iodanium;trifluoromethanesulfonate

C9H6F3IO3S — CID 10959799

IUPACethynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H6I.CHF3O3S/c1-2-9-8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h1,3-7H;(H,5,6,7)/q+1;/p-1
InChIKeySVQOUOMKUQMYEM-UHFFFAOYSA-M
MW378.11 g/mol
LogP-1.41
Rot. Bonds1

About ethynyl(phenyl)iodanium;trifluoromethanesulfonate

ethynyl(phenyl)iodanium;trifluoromethanesulfonate (PubChem CID 10959799) has the molecular formula C9H6F3IO3S and a molecular weight of 378.11 g/mol. Its IUPAC name is ethynyl(phenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethynyl(phenyl)iodanium;trifluoromethanesulfonate
PubChem CID10959799
Molecular FormulaC9H6F3IO3S
Molecular Weight378.11 g/mol
Exact Mass377.90
IUPAC Nameethynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H6I.CHF3O3S/c1-2-9-8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h1,3-7H;(H,5,6,7)/q+1;/p-1
InChIKeySVQOUOMKUQMYEM-UHFFFAOYSA-M
XLogP-1.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.11
LogP ≤ 5-1.41
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 ethynyl(phenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of ethynyl(phenyl)iodanium;trifluoromethanesulfonate (CID 10959799) is ethynyl(phenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for ethynyl(phenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for ethynyl(phenyl)iodanium;trifluoromethanesulfonate is C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethynyl(phenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is SVQOUOMKUQMYEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6I.CHF3O3S/c1-2-9-8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h1,3-7H;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethynyl(phenyl)iodanium;trifluoromethanesulfonate?
ethynyl(phenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 378.11 g/mol, XLogP of -1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl(phenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 10959799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).