methyl 2,3,4,5,6-pentachlorobenzoate

C8H3Cl5O2 — CID 12827694

IUPACmethyl 2,3,4,5,6-pentachlorobenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
InChIKeyGMJLEFPTCWSZNE-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.74
Rot. Bonds1

About methyl 2,3,4,5,6-pentachlorobenzoate

methyl 2,3,4,5,6-pentachlorobenzoate (PubChem CID 12827694) has the molecular formula C8H3Cl5O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2,3,4,5,6-pentachlorobenzoate.

Molecular Properties

Compound Namemethyl 2,3,4,5,6-pentachlorobenzoate
PubChem CID12827694
Molecular FormulaC8H3Cl5O2
Molecular Weight308.38 g/mol
Exact Mass305.86
IUPAC Namemethyl 2,3,4,5,6-pentachlorobenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
InChIKeyGMJLEFPTCWSZNE-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.74
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'}

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Related Compounds

methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
CID 139632326
methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
CID 71506602
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
CID 53254317
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate
CID 174680844
methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate
CID 20703477
methyl 3,5-dichloro-2-hydroxy-4,6-dimethoxybenzoate
CID 154361957
methyl 3-chloro-2-hydroxy-4,5,6-trimethoxybenzoate
CID 10612541
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5,6-pentachlorobenzoate?
The IUPAC name of methyl 2,3,4,5,6-pentachlorobenzoate (CID 12827694) is methyl 2,3,4,5,6-pentachlorobenzoate.
What is the SMILES notation for methyl 2,3,4,5,6-pentachlorobenzoate?
The canonical SMILES for methyl 2,3,4,5,6-pentachlorobenzoate is COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 2,3,4,5,6-pentachlorobenzoate?
The InChIKey is GMJLEFPTCWSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3.
What are the key properties of methyl 2,3,4,5,6-pentachlorobenzoate?
methyl 2,3,4,5,6-pentachlorobenzoate has a molecular weight of 308.38 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5,6-pentachlorobenzoate is sourced from PubChem (CID 12827694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).