[ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate

C9H6F3IO3S — CID 14958625

IUPAC[ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H6F3IO3S/c1-2-13(8-6-4-3-5-7-8)16-17(14,15)9(10,11)12/h1,3-7H
InChIKeyGRFPMWLUJBBPDH-UHFFFAOYSA-N
MW378.11 g/mol
LogP2.73
Rot. Bonds3

About [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate

[ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 14958625) has the molecular formula C9H6F3IO3S and a molecular weight of 378.11 g/mol. Its IUPAC name is [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID14958625
Molecular FormulaC9H6F3IO3S
Molecular Weight378.11 g/mol
Exact Mass377.90
IUPAC Name[ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
SMILESC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H6F3IO3S/c1-2-13(8-6-4-3-5-7-8)16-17(14,15)9(10,11)12/h1,3-7H
InChIKeyGRFPMWLUJBBPDH-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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)-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate (CID 14958625) is [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate is C#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is GRFPMWLUJBBPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IO3S/c1-2-13(8-6-4-3-5-7-8)16-17(14,15)9(10,11)12/h1,3-7H.
What are the key properties of [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate?
[ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 378.11 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [ethynyl(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 14958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).