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

C7H4Cl5HgO — CID 22190

IUPACmethylmercury;2,3,4,5,6-pentachlorophenol
SMILESC[Hg].Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.CH3.Hg/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h12H;1H3;
InChIKeyACBJBUNIAHRWAN-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.24
Rot. Bonds

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

methylmercury;2,3,4,5,6-pentachlorophenol (PubChem CID 22190) has the molecular formula C7H4Cl5HgO and a molecular weight of 481.96 g/mol. Its IUPAC name is methylmercury;2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound Namemethylmercury;2,3,4,5,6-pentachlorophenol
PubChem CID22190
Molecular FormulaC7H4Cl5HgO
Molecular Weight481.96 g/mol
Exact Mass480.84
IUPAC Namemethylmercury;2,3,4,5,6-pentachlorophenol
SMILESC[Hg].Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.CH3.Hg/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h12H;1H3;
InChIKeyACBJBUNIAHRWAN-UHFFFAOYSA-N
XLogP5.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.24
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylmercury;2,3,4,5,6-pentachlorophenol?
The IUPAC name of methylmercury;2,3,4,5,6-pentachlorophenol (CID 22190) is methylmercury;2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for methylmercury;2,3,4,5,6-pentachlorophenol?
The canonical SMILES for methylmercury;2,3,4,5,6-pentachlorophenol is C[Hg].Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methylmercury;2,3,4,5,6-pentachlorophenol?
The InChIKey is ACBJBUNIAHRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.CH3.Hg/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h12H;1H3;.
What are the key properties of methylmercury;2,3,4,5,6-pentachlorophenol?
methylmercury;2,3,4,5,6-pentachlorophenol has a molecular weight of 481.96 g/mol, XLogP of 5.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylmercury;2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 22190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).