[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate

C26H22F3O5PS2 — CID 134976892

IUPAC[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(CP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22F3O5PS2/c27-26(28,29)37(32,33)34-35(22-13-5-1-6-14-22,23-15-7-2-8-16-23,24-17-9-3-10-18-24)21-36(30,31)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyXDRRPXXEWNDTSC-UHFFFAOYSA-N
MW566.56 g/mol
LogP4.73
Rot. Bonds8

About [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate

[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 134976892) has the molecular formula C26H22F3O5PS2 and a molecular weight of 566.56 g/mol. Its IUPAC name is [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID134976892
Molecular FormulaC26H22F3O5PS2
Molecular Weight566.56 g/mol
Exact Mass566.06
IUPAC Name[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(CP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22F3O5PS2/c27-26(28,29)37(32,33)34-35(22-13-5-1-6-14-22,23-15-7-2-8-16-23,24-17-9-3-10-18-24)21-36(30,31)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyXDRRPXXEWNDTSC-UHFFFAOYSA-N
XLogP4.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[triphenyl-[triphenyl(trifluoromethylsulfonyloxy)-λ5-phosphanyl]oxy-λ5-phosphanyl] trifluoromethanesulfonate
CID 12027763
[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
CID 134978514
[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
CID 134977072
4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 57180123
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87831914
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane
CID 12971218
[triphenyl(1-trimethylsilyloxypropyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 134976930
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate
CID 16689064
2-fluoroethylsulfonylbenzene
CID 66796542
ethane;trifluoromethylsulfonylbenzene
CID 144556552

Frequently Asked Questions

What is the IUPAC name of [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate (CID 134976892) is [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate is O=S(=O)(CP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is XDRRPXXEWNDTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3O5PS2/c27-26(28,29)37(32,33)34-35(22-13-5-1-6-14-22,23-15-7-2-8-16-23,24-17-9-3-10-18-24)21-36(30,31)25-19-11-4-12-20-25/h1-20H,21H2.
What are the key properties of [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate?
[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 566.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134976892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).