(2,3,4,5,6-pentachlorophenyl) benzoate

C13H5Cl5O2 — CID 5088256

IUPAC(2,3,4,5,6-pentachlorophenyl) benzoate
SMILESO=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C13H5Cl5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
InChIKeyPIZXFMIPIXCZPQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP6.17
Rot. Bonds2

About (2,3,4,5,6-pentachlorophenyl) benzoate

(2,3,4,5,6-pentachlorophenyl) benzoate (PubChem CID 5088256) has the molecular formula C13H5Cl5O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl) benzoate
PubChem CID5088256
Molecular FormulaC13H5Cl5O2
Molecular Weight370.45 g/mol
Exact Mass367.87
IUPAC Name(2,3,4,5,6-pentachlorophenyl) benzoate
SMILESO=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C13H5Cl5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
InChIKeyPIZXFMIPIXCZPQ-UHFFFAOYSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
(2,4-dichloro-3,5,6-trifluorophenyl) benzoate
CID 101075764
(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate
CID 90349965
2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
CID 5314987
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,4,6-tribromophenyl) benzoate
CID 13070430
phenyl benzoate;sulfuryl dichloride
CID 162241119
(2,6-diiodophenyl) benzoate;phenol
CID 157230228
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
chloro acetate;chloro benzoate
CID 68991315
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
CID 19766641
CID 19766641

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) benzoate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl) benzoate (CID 5088256) is (2,3,4,5,6-pentachlorophenyl) benzoate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) benzoate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) benzoate is O=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) benzoate?
The InChIKey is PIZXFMIPIXCZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H.
What are the key properties of (2,3,4,5,6-pentachlorophenyl) benzoate?
(2,3,4,5,6-pentachlorophenyl) benzoate has a molecular weight of 370.45 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl) benzoate is sourced from PubChem (CID 5088256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).