methyl(triphenoxy)phosphanium;trifluoromethanesulfonate

C20H18F3O6PS — CID 21150939

IUPACmethyl(triphenoxy)phosphanium;trifluoromethanesulfonate
SMILESC[P+](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H18O3P.CHF3O3S/c1-23(20-17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyAXGZAARACNXXAR-UHFFFAOYSA-M
MW474.39 g/mol
LogP5.67
Rot. Bonds6

About methyl(triphenoxy)phosphanium;trifluoromethanesulfonate

methyl(triphenoxy)phosphanium;trifluoromethanesulfonate (PubChem CID 21150939) has the molecular formula C20H18F3O6PS and a molecular weight of 474.39 g/mol. Its IUPAC name is methyl(triphenoxy)phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl(triphenoxy)phosphanium;trifluoromethanesulfonate
PubChem CID21150939
Molecular FormulaC20H18F3O6PS
Molecular Weight474.39 g/mol
Exact Mass474.05
IUPAC Namemethyl(triphenoxy)phosphanium;trifluoromethanesulfonate
SMILESC[P+](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H18O3P.CHF3O3S/c1-23(20-17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyAXGZAARACNXXAR-UHFFFAOYSA-M
XLogP5.67
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl(triphenoxy)phosphanium;trifluoromethanesulfonate?
The IUPAC name of methyl(triphenoxy)phosphanium;trifluoromethanesulfonate (CID 21150939) is methyl(triphenoxy)phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl(triphenoxy)phosphanium;trifluoromethanesulfonate?
The canonical SMILES for methyl(triphenoxy)phosphanium;trifluoromethanesulfonate is C[P+](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl(triphenoxy)phosphanium;trifluoromethanesulfonate?
The InChIKey is AXGZAARACNXXAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18O3P.CHF3O3S/c1-23(20-17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl(triphenoxy)phosphanium;trifluoromethanesulfonate?
methyl(triphenoxy)phosphanium;trifluoromethanesulfonate has a molecular weight of 474.39 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(triphenoxy)phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 21150939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).