2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride

C13H2Cl7FO — CID 134629641

IUPAC2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride
SMILESO=C(Cl)c1cc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1Cl
InChIInChI=1S/C13H2Cl7FO/c14-5-1-4(6(21)2-3(5)13(20)22)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H
InChIKeyQSUDOLYPUCAWPU-UHFFFAOYSA-N
MW441.33 g/mol
LogP7.79
Rot. Bonds2

About 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride

2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride (PubChem CID 134629641) has the molecular formula C13H2Cl7FO and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride
PubChem CID134629641
Molecular FormulaC13H2Cl7FO
Molecular Weight441.33 g/mol
Exact Mass437.79
IUPAC Name2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride
SMILESO=C(Cl)c1cc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1Cl
InChIInChI=1S/C13H2Cl7FO/c14-5-1-4(6(21)2-3(5)13(20)22)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H
InChIKeyQSUDOLYPUCAWPU-UHFFFAOYSA-N
XLogP7.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride?
The IUPAC name of 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride (CID 134629641) is 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride.
What is the SMILES notation for 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride?
The canonical SMILES for 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride is O=C(Cl)c1cc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride?
The InChIKey is QSUDOLYPUCAWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl7FO/c14-5-1-4(6(21)2-3(5)13(20)22)7-8(15)10(17)12(19)11(18)9(7)16/h1-2H.
What are the key properties of 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride?
2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride has a molecular weight of 441.33 g/mol, XLogP of 7.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoyl chloride is sourced from PubChem (CID 134629641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).