bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium

C38H30F6O7P2S2 — CID 11040176

IUPACbis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([P+](O[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30OP2.2CHF3O3S/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*2-1(3,4)8(5,6)7/h1-30H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyXYOGBCBYMIAUAB-UHFFFAOYSA-L
MW838.72 g/mol
LogP6.92
Rot. Bonds8

About bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium

bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium (PubChem CID 11040176) has the molecular formula C38H30F6O7P2S2 and a molecular weight of 838.72 g/mol. Its IUPAC name is bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium.

Molecular Properties

Compound Namebis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium
PubChem CID11040176
Molecular FormulaC38H30F6O7P2S2
Molecular Weight838.72 g/mol
Exact Mass838.08
IUPAC Namebis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([P+](O[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30OP2.2CHF3O3S/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*2-1(3,4)8(5,6)7/h1-30H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyXYOGBCBYMIAUAB-UHFFFAOYSA-L
XLogP6.92
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.72
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium?
The IUPAC name of bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium (CID 11040176) is bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium.
What is the SMILES notation for bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium?
The canonical SMILES for bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([P+](O[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium?
The InChIKey is XYOGBCBYMIAUAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H30OP2.2CHF3O3S/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*2-1(3,4)8(5,6)7/h1-30H;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium?
bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium has a molecular weight of 838.72 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethanesulfonate);triphenyl(triphenylphosphaniumyloxy)phosphanium is sourced from PubChem (CID 11040176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).