2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol

C12H3Cl7O2 — CID 87916793

IUPAC2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol
SMILESOc1c(Cl)cc(-c2c(Cl)c(O)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl7O2/c13-3-1-2(5(14)9(18)11(3)20)4-6(15)8(17)10(19)12(21)7(4)16/h1,20-21H
InChIKeyHEMGDESAUKTIGP-UHFFFAOYSA-N
MW427.33 g/mol
LogP7.34
Rot. Bonds1

About 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol

2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol (PubChem CID 87916793) has the molecular formula C12H3Cl7O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol.

Molecular Properties

Compound Name2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol
PubChem CID87916793
Molecular FormulaC12H3Cl7O2
Molecular Weight427.33 g/mol
Exact Mass423.80
IUPAC Name2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol
SMILESOc1c(Cl)cc(-c2c(Cl)c(O)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl7O2/c13-3-1-2(5(14)9(18)11(3)20)4-6(15)8(17)10(19)12(21)7(4)16/h1,20-21H
InChIKeyHEMGDESAUKTIGP-UHFFFAOYSA-N
XLogP7.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 57.34
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 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol?
The IUPAC name of 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol (CID 87916793) is 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol.
What is the SMILES notation for 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol?
The canonical SMILES for 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol is Oc1c(Cl)cc(-c2c(Cl)c(O)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol?
The InChIKey is HEMGDESAUKTIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl7O2/c13-3-1-2(5(14)9(18)11(3)20)4-6(15)8(17)10(19)12(21)7(4)16/h1,20-21H.
What are the key properties of 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol?
2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol has a molecular weight of 427.33 g/mol, XLogP of 7.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrachloro-5-(2,3,5-trichloro-4-hydroxyphenyl)phenol is sourced from PubChem (CID 87916793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).