methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate

C17H15F3O3S — CID 162415242

IUPACmethyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate
SMILESCOC(=O)C(OCc1ccccc1)(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3O3S/c1-22-15(21)16(24-17(18,19)20,14-10-6-3-7-11-14)23-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyJEUQFLGIOMELFG-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.48
Rot. Bonds6

About methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate

methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate (PubChem CID 162415242) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate
PubChem CID162415242
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Namemethyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate
SMILESCOC(=O)C(OCc1ccccc1)(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H15F3O3S/c1-22-15(21)16(24-17(18,19)20,14-10-6-3-7-11-14)23-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyJEUQFLGIOMELFG-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-methoxy-2-phenylacetate
CID 344720
Ethyl 2-methoxy-2-phenylacetate
CID 11819944
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
2-Phenyl-2-(2,2,2-trifluoroethoxy)acetic acid
CID 21837232
Methyl (2S)-methoxy(phenyl)ethanoate
CID 11446684
Methyl 2-(acetyloxy)-2-phenylacetate
CID 538874
[2-Oxo-1-phenyl-2-(3-triethylgermylprop-2-ynoxy)ethyl] 2,2,2-trifluoroacetate
CID 495654
Methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 604963
methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13817640
Benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
[(2-Acetoxy-2-phenyl-acetyl)oxy-dibutyl-stannyl] 2-acetoxy-2-phenyl-acetate
CID 16683244
[Dibutyl-(2-methoxy-2-phenyl-acetyl)oxy-stannyl] 2-methoxy-2-phenyl-acetate
CID 16683245

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate (CID 162415242) is methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate is COC(=O)C(OCc1ccccc1)(SC(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate?
The InChIKey is JEUQFLGIOMELFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c1-22-15(21)16(24-17(18,19)20,14-10-6-3-7-11-14)23-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate?
methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate has a molecular weight of 356.37 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 162415242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).