[2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate

C25H18F3O4PS — CID 14934437

IUPAC[2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H18F3O4PS/c26-25(27,28)34(30,31)32-23-17-9-7-15-21(23)22-16-8-10-18-24(22)33(29,19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-18H
InChIKeyJMPVWEANOLDXKN-UHFFFAOYSA-N
MW502.45 g/mol
LogP5.22
Rot. Bonds6

About [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate

[2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 14934437) has the molecular formula C25H18F3O4PS and a molecular weight of 502.45 g/mol. Its IUPAC name is [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID14934437
Molecular FormulaC25H18F3O4PS
Molecular Weight502.45 g/mol
Exact Mass502.06
IUPAC Name[2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H18F3O4PS/c26-25(27,28)34(30,31)32-23-17-9-7-15-21(23)22-16-8-10-18-24(22)33(29,19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-18H
InChIKeyJMPVWEANOLDXKN-UHFFFAOYSA-N
XLogP5.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate (CID 14934437) is [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate is O=P(c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is JMPVWEANOLDXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3O4PS/c26-25(27,28)34(30,31)32-23-17-9-7-15-21(23)22-16-8-10-18-24(22)33(29,19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-18H.
What are the key properties of [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate?
[2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 502.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-diphenylphosphorylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 14934437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).