2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol

C12H2Cl8O — CID 102584207

IUPAC2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol
SMILESOc1c(Cl)c(Cl)cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl
InChIInChI=1S/C12H2Cl8O/c13-3-1-2(5(14)12(21)6(3)15)4-7(16)9(18)11(20)10(19)8(4)17/h1,21H
InChIKeyVVIUHQTVYLPOSD-UHFFFAOYSA-N
MW445.77 g/mol
LogP8.29
Rot. Bonds1

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

2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol (PubChem CID 102584207) has the molecular formula C12H2Cl8O and a molecular weight of 445.77 g/mol. Its IUPAC name is 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol.

Molecular Properties

Compound Name2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol
PubChem CID102584207
Molecular FormulaC12H2Cl8O
Molecular Weight445.77 g/mol
Exact Mass441.76
IUPAC Name2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol
SMILESOc1c(Cl)c(Cl)cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl
InChIInChI=1S/C12H2Cl8O/c13-3-1-2(5(14)12(21)6(3)15)4-7(16)9(18)11(20)10(19)8(4)17/h1,21H
InChIKeyVVIUHQTVYLPOSD-UHFFFAOYSA-N
XLogP8.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.77
LogP ≤ 58.29
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 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol?
The IUPAC name of 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol (CID 102584207) is 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol.
What is the SMILES notation for 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol?
The canonical SMILES for 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol is Oc1c(Cl)c(Cl)cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl.
What is the InChIKey of 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol?
The InChIKey is VVIUHQTVYLPOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl8O/c13-3-1-2(5(14)12(21)6(3)15)4-7(16)9(18)11(20)10(19)8(4)17/h1,21H.
What are the key properties of 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol?
2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol has a molecular weight of 445.77 g/mol, XLogP of 8.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-5-(2,3,4,5,6-pentachlorophenyl)phenol is sourced from PubChem (CID 102584207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).