1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene

C12ClF10O3P — CID 4198951

IUPAC1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene
SMILESO=P(Cl)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12ClF10O3P/c13-27(24,25-11-7(20)3(16)1(14)4(17)8(11)21)26-12-9(22)5(18)2(15)6(19)10(12)23
InChIKeyJGAPREAMGBVJLL-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.88
Rot. Bonds4

About 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene

1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene (PubChem CID 4198951) has the molecular formula C12ClF10O3P and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene
PubChem CID4198951
Molecular FormulaC12ClF10O3P
Molecular Weight448.54 g/mol
Exact Mass447.91
IUPAC Name1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene
SMILESO=P(Cl)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12ClF10O3P/c13-27(24,25-11-7(20)3(16)1(14)4(17)8(11)21)26-12-9(22)5(18)2(15)6(19)10(12)23
InChIKeyJGAPREAMGBVJLL-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tris(pentafluorophenyl)phosphate
CID 12489679
Bis(perfluorophenyl) sulfite
CID 13341016
Bis(pentafluorophenyl)phosphoric acid
CID 15006193
Pentafluorophenyl dichlorophosphate
CID 12489680
Tris(2,3,4,5,6-pentafluorophenyl) phosphite
CID 13094913
Dichloro-(2,3,4,5,6-pentafluorophenoxy)phosphane
CID 15685188
1-Difluorophosphoryloxy-2,3,4,5,6-pentafluorobenzene
CID 87221962
Oxo-bis(2,3,4,5,6-pentafluorophenoxy)phosphanium
CID 11729357
1-[Chloro-(4-fluorophenoxy)phosphoryl]oxy-4-fluorobenzene
CID 13865887
Hydroxy-oxo-(2,3,4,5,6-pentafluorophenoxy)phosphanium
CID 15006194
Bis(2,3,4,5,6-pentafluorophenoxy)borinic acid
CID 18431894
[Hydroxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate
CID 21113814

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene (CID 4198951) is 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene is O=P(Cl)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene?
The InChIKey is JGAPREAMGBVJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12ClF10O3P/c13-27(24,25-11-7(20)3(16)1(14)4(17)8(11)21)26-12-9(22)5(18)2(15)6(19)10(12)23.
What are the key properties of 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene?
1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene has a molecular weight of 448.54 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]oxy-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 4198951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).