[hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate

C26H28F3O2P — CID 134976710

IUPAC[hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28F3O2P/c1-2-3-4-14-21-32(22-15-8-5-9-16-22,23-17-10-6-11-18-23,24-19-12-7-13-20-24)31-25(30)26(27,28)29/h5-13,15-20H,2-4,14,21H2,1H3
InChIKeyXTHBZEYRMHFVQP-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.12
Rot. Bonds9

About [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate

[hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 134976710) has the molecular formula C26H28F3O2P and a molecular weight of 460.48 g/mol. Its IUPAC name is [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate
PubChem CID134976710
Molecular FormulaC26H28F3O2P
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name[hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28F3O2P/c1-2-3-4-14-21-32(22-15-8-5-9-16-22,23-17-10-6-11-18-23,24-19-12-7-13-20-24)31-25(30)26(27,28)29/h5-13,15-20H,2-4,14,21H2,1H3
InChIKeyXTHBZEYRMHFVQP-UHFFFAOYSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fentin acetate
CID 16682804
Acetic acid, 2-(triphenylphosphoranylidene)-, methyl ester
CID 17453
Triphenylplumbyl acetate
CID 16682953
Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
CID 70670
3-(Triphenylphosphoranyl)propanoic acid
CID 61357
(Ethoxycarbonylmethyl)triphenylphosphonium bromide
CID 73731
Triphenylcarboxymethylphosphonium chloride
CID 202025
(2-Methoxy-2-oxoethyl)triphenylphosphonium bromide
CID 494138
Ethyltriphenylphosphonium acetate
CID 94470
Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, chloride (1:1)
CID 87159
Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1)
CID 2733211
tert-Butyl (triphenylphosphoranylidene) acetate
CID 256127

Frequently Asked Questions

What is the IUPAC name of [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 134976710) is [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate is CCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The InChIKey is XTHBZEYRMHFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3O2P/c1-2-3-4-14-21-32(22-15-8-5-9-16-22,23-17-10-6-11-18-23,24-19-12-7-13-20-24)31-25(30)26(27,28)29/h5-13,15-20H,2-4,14,21H2,1H3.
What are the key properties of [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate?
[hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 460.48 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [hexyl(triphenyl)-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134976710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).