2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol

C12H3Cl9O2 — CID 158166722

IUPAC2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C6H2Cl4O/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-2-1-3(8)6(11)5(10)4(2)9/h12H;1,11H
InChIKeyFWXXNRXPXRWDEA-UHFFFAOYSA-N
MW498.23 g/mol
LogP8.66
Rot. Bonds

About 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol

2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol (PubChem CID 158166722) has the molecular formula C12H3Cl9O2 and a molecular weight of 498.23 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol
PubChem CID158166722
Molecular FormulaC12H3Cl9O2
Molecular Weight498.23 g/mol
Exact Mass493.73
IUPAC Name2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C6H2Cl4O/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-2-1-3(8)6(11)5(10)4(2)9/h12H;1,11H
InChIKeyFWXXNRXPXRWDEA-UHFFFAOYSA-N
XLogP8.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.23
LogP ≤ 58.66
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
The IUPAC name of 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol (CID 158166722) is 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol.
What is the SMILES notation for 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
The canonical SMILES for 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol is Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
The InChIKey is FWXXNRXPXRWDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.C6H2Cl4O/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-2-1-3(8)6(11)5(10)4(2)9/h12H;1,11H.
What are the key properties of 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol?
2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol has a molecular weight of 498.23 g/mol, XLogP of 8.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol is sourced from PubChem (CID 158166722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).