[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate

C30H36F3O3PS — CID 134978514

IUPAC[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCCCCCCCC/C=C/CP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36F3O3PS/c1-2-3-4-5-6-7-8-9-19-26-37(27-20-13-10-14-21-27,28-22-15-11-16-23-28,29-24-17-12-18-25-29)36-38(34,35)30(31,32)33/h9-25H,2-8,26H2,1H3/b19-9+
InChIKeyYWZZEJZXTNNVDE-DJKKODMXSA-N
MW564.65 g/mol
LogP7.60
Rot. Bonds14

About [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate

[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 134978514) has the molecular formula C30H36F3O3PS and a molecular weight of 564.65 g/mol. Its IUPAC name is [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID134978514
Molecular FormulaC30H36F3O3PS
Molecular Weight564.65 g/mol
Exact Mass564.21
IUPAC Name[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCCCCCCCC/C=C/CP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36F3O3PS/c1-2-3-4-5-6-7-8-9-19-26-37(27-20-13-10-14-21-27,28-22-15-11-16-23-28,29-24-17-12-18-25-29)36-38(34,35)30(31,32)33/h9-25H,2-8,26H2,1H3/b19-9+
InChIKeyYWZZEJZXTNNVDE-DJKKODMXSA-N
XLogP7.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 134976892
[(E)-oct-1-enyl]imino-oxo-phenyl-(trifluoromethyl)-λ6-sulfane
CID 132548452
[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
CID 134977072
(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
CID 67329691
[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate
CID 139932564
phenyl heptadec-3-enoate
CID 54292851
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
[(E)-non-3-enyl] benzenesulfonate
CID 102487248
[(Z)-octadec-9-enoxy]-phenylphosphinic acid
CID 175578268
neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)
CID 175578267
phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
CID 11734896

Frequently Asked Questions

What is the IUPAC name of [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate (CID 134978514) is [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate is CCCCCCCC/C=C/CP(OS(=O)(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is YWZZEJZXTNNVDE-DJKKODMXSA-N. The full InChI is InChI=1S/C30H36F3O3PS/c1-2-3-4-5-6-7-8-9-19-26-37(27-20-13-10-14-21-27,28-22-15-11-16-23-28,29-24-17-12-18-25-29)36-38(34,35)30(31,32)33/h9-25H,2-8,26H2,1H3/b19-9+.
What are the key properties of [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate?
[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 564.65 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134978514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).