2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate

C9H7Cl6O4P — CID 11796518

IUPAC2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate
SMILESCOP(=O)(OCCCl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H7Cl6O4P/c1-17-20(16,18-3-2-10)19-9-7(14)5(12)4(11)6(13)8(9)15/h2-3H2,1H3
InChIKeyPFUYKMWMZUSWGE-UHFFFAOYSA-N
MW422.84 g/mol
LogP6.34
Rot. Bonds6

About 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate

2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate (PubChem CID 11796518) has the molecular formula C9H7Cl6O4P and a molecular weight of 422.84 g/mol. Its IUPAC name is 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate.

Molecular Properties

Compound Name2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate
PubChem CID11796518
Molecular FormulaC9H7Cl6O4P
Molecular Weight422.84 g/mol
Exact Mass419.82
IUPAC Name2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate
SMILESCOP(=O)(OCCCl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H7Cl6O4P/c1-17-20(16,18-3-2-10)19-9-7(14)5(12)4(11)6(13)8(9)15/h2-3H2,1H3
InChIKeyPFUYKMWMZUSWGE-UHFFFAOYSA-N
XLogP6.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate?
The IUPAC name of 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate (CID 11796518) is 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate.
What is the SMILES notation for 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate?
The canonical SMILES for 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate is COP(=O)(OCCCl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate?
The InChIKey is PFUYKMWMZUSWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl6O4P/c1-17-20(16,18-3-2-10)19-9-7(14)5(12)4(11)6(13)8(9)15/h2-3H2,1H3.
What are the key properties of 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate?
2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate has a molecular weight of 422.84 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate is sourced from PubChem (CID 11796518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).