tris[4-(trifluoromethoxy)phenyl] phosphate

C21H12F9O7P — CID 169101115

IUPACtris[4-(trifluoromethoxy)phenyl] phosphate
SMILESO=P(Oc1ccc(OC(F)(F)F)cc1)(Oc1ccc(OC(F)(F)F)cc1)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F9O7P/c22-19(23,24)32-13-1-7-16(8-2-13)35-38(31,36-17-9-3-14(4-10-17)33-20(25,26)27)37-18-11-5-15(6-12-18)34-21(28,29)30/h1-12H
InChIKeyPNAKQHNIAQGMPK-UHFFFAOYSA-N
MW578.28 g/mol
LogP8.03
Rot. Bonds9

About tris[4-(trifluoromethoxy)phenyl] phosphate

tris[4-(trifluoromethoxy)phenyl] phosphate (PubChem CID 169101115) has the molecular formula C21H12F9O7P and a molecular weight of 578.28 g/mol. Its IUPAC name is tris[4-(trifluoromethoxy)phenyl] phosphate.

Molecular Properties

Compound Nametris[4-(trifluoromethoxy)phenyl] phosphate
PubChem CID169101115
Molecular FormulaC21H12F9O7P
Molecular Weight578.28 g/mol
Exact Mass578.02
IUPAC Nametris[4-(trifluoromethoxy)phenyl] phosphate
SMILESO=P(Oc1ccc(OC(F)(F)F)cc1)(Oc1ccc(OC(F)(F)F)cc1)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F9O7P/c22-19(23,24)32-13-1-7-16(8-2-13)35-38(31,36-17-9-3-14(4-10-17)33-20(25,26)27)37-18-11-5-15(6-12-18)34-21(28,29)30/h1-12H
InChIKeyPNAKQHNIAQGMPK-UHFFFAOYSA-N
XLogP8.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.28
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[4-(trifluoromethoxy)phenyl]-λ3-iodane
CID 162561670
trifluoromethoxybenzene
CID 157402708
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
[4-(trifluoromethoxy)phenyl] N-aminocarbamate
CID 143175748
CID 67928069
CID 67928069
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
[4-(trifluoromethoxy)phenyl]phosphane;hydrochloride
CID 171933025
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
1-(trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]disulfanyl]benzene
CID 86088132
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899

Frequently Asked Questions

What is the IUPAC name of tris[4-(trifluoromethoxy)phenyl] phosphate?
The IUPAC name of tris[4-(trifluoromethoxy)phenyl] phosphate (CID 169101115) is tris[4-(trifluoromethoxy)phenyl] phosphate.
What is the SMILES notation for tris[4-(trifluoromethoxy)phenyl] phosphate?
The canonical SMILES for tris[4-(trifluoromethoxy)phenyl] phosphate is O=P(Oc1ccc(OC(F)(F)F)cc1)(Oc1ccc(OC(F)(F)F)cc1)Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tris[4-(trifluoromethoxy)phenyl] phosphate?
The InChIKey is PNAKQHNIAQGMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F9O7P/c22-19(23,24)32-13-1-7-16(8-2-13)35-38(31,36-17-9-3-14(4-10-17)33-20(25,26)27)37-18-11-5-15(6-12-18)34-21(28,29)30/h1-12H.
What are the key properties of tris[4-(trifluoromethoxy)phenyl] phosphate?
tris[4-(trifluoromethoxy)phenyl] phosphate has a molecular weight of 578.28 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(trifluoromethoxy)phenyl] phosphate is sourced from PubChem (CID 169101115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).