2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate

C14H5Cl5O4 — CID 5314987

IUPAC2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
SMILESO=C(Oc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H5Cl5O4/c15-7-8(16)10(18)12(11(19)9(7)17)23-14(21)13(20)22-6-4-2-1-3-5-6/h1-5H
InChIKeyLVSGVNYVBKPGHF-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.46
Rot. Bonds2

About 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate

2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate (PubChem CID 5314987) has the molecular formula C14H5Cl5O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate.

Molecular Properties

Compound Name2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
PubChem CID5314987
Molecular FormulaC14H5Cl5O4
Molecular Weight414.46 g/mol
Exact Mass411.86
IUPAC Name2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
SMILESO=C(Oc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H5Cl5O4/c15-7-8(16)10(18)12(11(19)9(7)17)23-14(21)13(20)22-6-4-2-1-3-5-6/h1-5H
InChIKeyLVSGVNYVBKPGHF-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate?
The IUPAC name of 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate (CID 5314987) is 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate.
What is the SMILES notation for 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate?
The canonical SMILES for 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate is O=C(Oc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate?
The InChIKey is LVSGVNYVBKPGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl5O4/c15-7-8(16)10(18)12(11(19)9(7)17)23-14(21)13(20)22-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate?
2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate has a molecular weight of 414.46 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate is sourced from PubChem (CID 5314987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).