2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate

C26H20Cl3F3O4S — CID 86650309

IUPAC2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(SCc2ccccc2C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C26H20Cl3F3O4S/c27-25(28,29)16-36-24(34)22-4-2-1-3-19(22)15-37-21-11-7-18(8-12-21)14-35-23(33)13-17-5-9-20(10-6-17)26(30,31)32/h1-12H,13-16H2
InChIKeyUNJGEJCEEPSXAY-UHFFFAOYSA-N
MW591.86 g/mol
LogP7.81
Rot. Bonds9

About 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate

2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate (PubChem CID 86650309) has the molecular formula C26H20Cl3F3O4S and a molecular weight of 591.86 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate
PubChem CID86650309
Molecular FormulaC26H20Cl3F3O4S
Molecular Weight591.86 g/mol
Exact Mass590.01
IUPAC Name2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(SCc2ccccc2C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C26H20Cl3F3O4S/c27-25(28,29)16-36-24(34)22-4-2-1-3-19(22)15-37-21-11-7-18(8-12-21)14-35-23(33)13-17-5-9-20(10-6-17)26(30,31)32/h1-12H,13-16H2
InChIKeyUNJGEJCEEPSXAY-UHFFFAOYSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.86
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate?
The IUPAC name of 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate (CID 86650309) is 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate is O=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(SCc2ccccc2C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate?
The InChIKey is UNJGEJCEEPSXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F3O4S/c27-25(28,29)16-36-24(34)22-4-2-1-3-19(22)15-37-21-11-7-18(8-12-21)14-35-23(33)13-17-5-9-20(10-6-17)26(30,31)32/h1-12H,13-16H2.
What are the key properties of 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate?
2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate has a molecular weight of 591.86 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 86650309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).