potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate

C13H4Cl6KNaO2 — CID 102058836

IUPACpotassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
SMILES[K+].[Na+].[O-]c1c(Cl)c(Cl)cc(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl6O2.K.Na/c14-6-2-8(16)11(19)13(21)4(6)1-5-10(18)7(15)3-9(17)12(5)20;;/h2-3,20-21H,1H2;;/q;2*+1/p-2
InChIKeyKBZWYGKGGVHJAL-UHFFFAOYSA-L
MW466.98 g/mol
LogP-0.65
Rot. Bonds2

About potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate

potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate (PubChem CID 102058836) has the molecular formula C13H4Cl6KNaO2 and a molecular weight of 466.98 g/mol. Its IUPAC name is potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate.

Molecular Properties

Compound Namepotassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
PubChem CID102058836
Molecular FormulaC13H4Cl6KNaO2
Molecular Weight466.98 g/mol
Exact Mass463.79
IUPAC Namepotassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
SMILES[K+].[Na+].[O-]c1c(Cl)c(Cl)cc(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl6O2.K.Na/c14-6-2-8(16)11(19)13(21)4(6)1-5-10(18)7(15)3-9(17)12(5)20;;/h2-3,20-21H,1H2;;/q;2*+1/p-2
InChIKeyKBZWYGKGGVHJAL-UHFFFAOYSA-L
XLogP-0.65
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
The IUPAC name of potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate (CID 102058836) is potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate.
What is the SMILES notation for potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
The canonical SMILES for potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate is [K+].[Na+].[O-]c1c(Cl)c(Cl)cc(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl.
What is the InChIKey of potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
The InChIKey is KBZWYGKGGVHJAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H6Cl6O2.K.Na/c14-6-2-8(16)11(19)13(21)4(6)1-5-10(18)7(15)3-9(17)12(5)20;;/h2-3,20-21H,1H2;;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate?
potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate has a molecular weight of 466.98 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2,3,5-trichloro-6-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate is sourced from PubChem (CID 102058836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).