[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate

C10H5Cl7O3 — CID 87992837

IUPAC[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate
SMILESO=C(OCc1c(Cl)c(Cl)c(CO)c(Cl)c1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H5Cl7O3/c11-5-3(1-18)6(12)8(14)4(7(5)13)2-20-9(19)10(15,16)17/h18H,1-2H2
InChIKeyDFWIAORSELNFBK-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.21
Rot. Bonds3

About [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate

[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate (PubChem CID 87992837) has the molecular formula C10H5Cl7O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate
PubChem CID87992837
Molecular FormulaC10H5Cl7O3
Molecular Weight421.32 g/mol
Exact Mass417.81
IUPAC Name[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate
SMILESO=C(OCc1c(Cl)c(Cl)c(CO)c(Cl)c1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H5Cl7O3/c11-5-3(1-18)6(12)8(14)4(7(5)13)2-20-9(19)10(15,16)17/h18H,1-2H2
InChIKeyDFWIAORSELNFBK-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate?
The IUPAC name of [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate (CID 87992837) is [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate.
What is the SMILES notation for [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate?
The canonical SMILES for [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate is O=C(OCc1c(Cl)c(Cl)c(CO)c(Cl)c1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate?
The InChIKey is DFWIAORSELNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl7O3/c11-5-3(1-18)6(12)8(14)4(7(5)13)2-20-9(19)10(15,16)17/h18H,1-2H2.
What are the key properties of [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate?
[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate has a molecular weight of 421.32 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate is sourced from PubChem (CID 87992837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).