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

C6H4Cl8O — CID 175745759

IUPAC2,3,4,5,6-pentachlorophenol;trihydrochloride
SMILESCl.Cl.Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.3ClH/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;/h12H;3*1H
InChIKeyJQILLKZANGJOLC-UHFFFAOYSA-N
MW375.72 g/mol
LogP5.92
Rot. Bonds

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

2,3,4,5,6-pentachlorophenol;trihydrochloride (PubChem CID 175745759) has the molecular formula C6H4Cl8O and a molecular weight of 375.72 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorophenol;trihydrochloride.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorophenol;trihydrochloride
PubChem CID175745759
Molecular FormulaC6H4Cl8O
Molecular Weight375.72 g/mol
Exact Mass371.78
IUPAC Name2,3,4,5,6-pentachlorophenol;trihydrochloride
SMILESCl.Cl.Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.3ClH/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;/h12H;3*1H
InChIKeyJQILLKZANGJOLC-UHFFFAOYSA-N
XLogP5.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.72
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;trihydrochloride?
The IUPAC name of 2,3,4,5,6-pentachlorophenol;trihydrochloride (CID 175745759) is 2,3,4,5,6-pentachlorophenol;trihydrochloride.
What is the SMILES notation for 2,3,4,5,6-pentachlorophenol;trihydrochloride?
The canonical SMILES for 2,3,4,5,6-pentachlorophenol;trihydrochloride is Cl.Cl.Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorophenol;trihydrochloride?
The InChIKey is JQILLKZANGJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.3ClH/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;/h12H;3*1H.
What are the key properties of 2,3,4,5,6-pentachlorophenol;trihydrochloride?
2,3,4,5,6-pentachlorophenol;trihydrochloride has a molecular weight of 375.72 g/mol, XLogP of 5.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorophenol;trihydrochloride is sourced from PubChem (CID 175745759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).