(2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate

C15H12F5O6P — CID 175839555

IUPAC(2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate
SMILESCC(C)O[P@@](=O)(OOc1ccccc1)OOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5O6P/c1-8(2)24-27(21,25-22-9-6-4-3-5-7-9)26-23-15-13(19)11(17)10(16)12(18)14(15)20/h3-8H,1-2H3/t27-/m0/s1
InChIKeyOWBBMJOSQZKIGO-MHZLTWQESA-N
MW414.22 g/mol
LogP5.24
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate

(2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate (PubChem CID 175839555) has the molecular formula C15H12F5O6P and a molecular weight of 414.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate
PubChem CID175839555
Molecular FormulaC15H12F5O6P
Molecular Weight414.22 g/mol
Exact Mass414.03
IUPAC Name(2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate
SMILESCC(C)O[P@@](=O)(OOc1ccccc1)OOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5O6P/c1-8(2)24-27(21,25-22-9-6-4-3-5-7-9)26-23-15-13(19)11(17)10(16)12(18)14(15)20/h3-8H,1-2H3/t27-/m0/s1
InChIKeyOWBBMJOSQZKIGO-MHZLTWQESA-N
XLogP5.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate (CID 175839555) is (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate is CC(C)O[P@@](=O)(OOc1ccccc1)OOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate?
The InChIKey is OWBBMJOSQZKIGO-MHZLTWQESA-N. The full InChI is InChI=1S/C15H12F5O6P/c1-8(2)24-27(21,25-22-9-6-4-3-5-7-9)26-23-15-13(19)11(17)10(16)12(18)14(15)20/h3-8H,1-2H3/t27-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate?
(2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate has a molecular weight of 414.22 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy) phenoxy propan-2-yl phosphate is sourced from PubChem (CID 175839555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).