[diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate

C17H18Cl6O6Si — CID 162196818

IUPAC[diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate
SMILESCC[Si](C)(CC)OC(=O)c1ccccc1C(OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H18Cl6O6Si/c1-4-30(3,5-2)29-12(24)10-8-6-7-9-11(10)13(27-14(25)16(18,19)20)28-15(26)17(21,22)23/h6-9,13H,4-5H2,1-3H3
InChIKeyHYXZSBHCBBWJAM-UHFFFAOYSA-N
MW559.13 g/mol
LogP6.28
Rot. Bonds7

About [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate

[diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate (PubChem CID 162196818) has the molecular formula C17H18Cl6O6Si and a molecular weight of 559.13 g/mol. Its IUPAC name is [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate.

Molecular Properties

Compound Name[diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate
PubChem CID162196818
Molecular FormulaC17H18Cl6O6Si
Molecular Weight559.13 g/mol
Exact Mass555.90
IUPAC Name[diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate
SMILESCC[Si](C)(CC)OC(=O)c1ccccc1C(OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H18Cl6O6Si/c1-4-30(3,5-2)29-12(24)10-8-6-7-9-11(10)13(27-14(25)16(18,19)20)28-15(26)17(21,22)23/h6-9,13H,4-5H2,1-3H3
InChIKeyHYXZSBHCBBWJAM-UHFFFAOYSA-N
XLogP6.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.13
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

triethylsilyl 2-(diacetyloxymethyl)benzoate
CID 162196820
triethylsilyl 2-methylbenzoate
CID 102243806
[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate
CID 554841
bis[tert-butyl(dimethyl)silyl] benzene-1,2-dicarboxylate
CID 630744
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
2-[butyl(dimethyl)silyl]oxycarbonylbenzoic acid
CID 154000972
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
diphenoxymethyl 2,2,2-trichloroacetate
CID 66798229
ethyl [2,2,2-trichloro-1-(2-chlorophenyl)ethyl] carbonate
CID 121224519
trimethylsilyl 2-(diethylcarbamoyl)benzoate
CID 12716767
trimethylsilyl 2-methylbenzoate
CID 577266
2-[2-(trifluoromethyl)phenyl]hexanoyl chloride
CID 58351069

Frequently Asked Questions

What is the IUPAC name of [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate?
The IUPAC name of [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate (CID 162196818) is [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate.
What is the SMILES notation for [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate?
The canonical SMILES for [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate is CC[Si](C)(CC)OC(=O)c1ccccc1C(OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate?
The InChIKey is HYXZSBHCBBWJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl6O6Si/c1-4-30(3,5-2)29-12(24)10-8-6-7-9-11(10)13(27-14(25)16(18,19)20)28-15(26)17(21,22)23/h6-9,13H,4-5H2,1-3H3.
What are the key properties of [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate?
[diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate has a molecular weight of 559.13 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(methyl)silyl] 2-[bis[(2,2,2-trichloroacetyl)oxy]methyl]benzoate is sourced from PubChem (CID 162196818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).