ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate

C11H11F3O2S — CID 125473024

IUPACethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)[C@H](SC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O2S/c1-2-16-10(15)9(17-11(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m1/s1
InChIKeyBUMRWUJBNQWEQE-SECBINFHSA-N
MW264.27 g/mol
LogP3.54
Rot. Bonds4

About ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate

ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate (PubChem CID 125473024) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
PubChem CID125473024
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Nameethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)[C@H](SC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O2S/c1-2-16-10(15)9(17-11(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m1/s1
InChIKeyBUMRWUJBNQWEQE-SECBINFHSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate
CID 132505525
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
ethyl 2-(2-methylbutylsulfanyl)-2-phenylacetate
CID 107746314
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate (CID 125473024) is ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate is CCOC(=O)[C@H](SC(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
The InChIKey is BUMRWUJBNQWEQE-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-2-16-10(15)9(17-11(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate has a molecular weight of 264.27 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 125473024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).