[methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate

C20H18F3O3PS — CID 15585093

IUPAC[methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate
SMILESCP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18F3O3PS/c1-27(17-11-5-2-6-12-17,18-13-7-3-8-14-18,19-15-9-4-10-16-19)26-28(24,25)20(21,22)23/h2-16H,1H3
InChIKeyHPSMNIXXODRVSI-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.93
Rot. Bonds5

About [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate

[methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate (PubChem CID 15585093) has the molecular formula C20H18F3O3PS and a molecular weight of 426.40 g/mol. Its IUPAC name is [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate
PubChem CID15585093
Molecular FormulaC20H18F3O3PS
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Name[methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate
SMILESCP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18F3O3PS/c1-27(17-11-5-2-6-12-17,18-13-7-3-8-14-18,19-15-9-4-10-16-19)26-28(24,25)20(21,22)23/h2-16H,1H3
InChIKeyHPSMNIXXODRVSI-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate (CID 15585093) is [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate is CP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is HPSMNIXXODRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3O3PS/c1-27(17-11-5-2-6-12-17,18-13-7-3-8-14-18,19-15-9-4-10-16-19)26-28(24,25)20(21,22)23/h2-16H,1H3.
What are the key properties of [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate?
[methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 426.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(triphenyl)-lambda5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15585093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).