ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

C12H11F5O3S — CID 62396972

IUPACethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H11F5O3S/c1-2-20-10(19)11(13,14)9(18)7-3-5-8(6-4-7)21-12(15,16)17/h3-6,9,18H,2H2,1H3
InChIKeyUWVKIGSXYAGOPE-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 62396972) has the molecular formula C12H11F5O3S and a molecular weight of 330.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID62396972
Molecular FormulaC12H11F5O3S
Molecular Weight330.27 g/mol
Exact Mass330.03
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H11F5O3S/c1-2-20-10(19)11(13,14)9(18)7-3-5-8(6-4-7)21-12(15,16)17/h3-6,9,18H,2H2,1H3
InChIKeyUWVKIGSXYAGOPE-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
CID 24749832
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 154413095
ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62398379
methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 60796385
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (CID 62396972) is ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is CCOC(=O)C(F)(F)C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is UWVKIGSXYAGOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O3S/c1-2-20-10(19)11(13,14)9(18)7-3-5-8(6-4-7)21-12(15,16)17/h3-6,9,18H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 330.27 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 62396972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).