trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium

C21H17F6O3PS — CID 11179430

IUPACtrifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium
SMILESFC(F)(F)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17F3P.CHF3O3S/c21-20(22,23)16-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1(3,4)8(5,6)7/h1-15H,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyBNQHMYACORLPMI-UHFFFAOYSA-M
MW494.39 g/mol
LogP4.59
Rot. Bonds4

About trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium

trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium (PubChem CID 11179430) has the molecular formula C21H17F6O3PS and a molecular weight of 494.39 g/mol. Its IUPAC name is trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium
PubChem CID11179430
Molecular FormulaC21H17F6O3PS
Molecular Weight494.39 g/mol
Exact Mass494.05
IUPAC Nametrifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium
SMILESFC(F)(F)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17F3P.CHF3O3S/c21-20(22,23)16-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1(3,4)8(5,6)7/h1-15H,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyBNQHMYACORLPMI-UHFFFAOYSA-M
XLogP4.59
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium?
The IUPAC name of trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium (CID 11179430) is trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium.
What is the SMILES notation for trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium?
The canonical SMILES for trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium is FC(F)(F)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium?
The InChIKey is BNQHMYACORLPMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F3P.CHF3O3S/c21-20(22,23)16-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1(3,4)8(5,6)7/h1-15H,16H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium?
trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium has a molecular weight of 494.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;triphenyl(2,2,2-trifluoroethyl)phosphanium is sourced from PubChem (CID 11179430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).