ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate

C13H15F3O3S — CID 140678095

IUPACethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](O)Cc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-2-19-12(18)10(17)7-9-5-3-4-6-11(9)20-8-13(14,15)16/h3-6,10,17H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyBJQJDMLHQKOBSS-JTQLQIEISA-N
MW308.32 g/mol
LogP2.81
Rot. Bonds6

About ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate

ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate (PubChem CID 140678095) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate
PubChem CID140678095
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Nameethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](O)Cc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-2-19-12(18)10(17)7-9-5-3-4-6-11(9)20-8-13(14,15)16/h3-6,10,17H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyBJQJDMLHQKOBSS-JTQLQIEISA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,3-difluoro-2-hydroxy-3-phenylpropanoate
CID 11776001
2-[4-(2-Ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid
CID 11098182
methyl (2R)-2-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022861
methyl (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022872
methyl (2R)-2-benzyl-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022879
methyl (2R)-2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 68023032
ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate
CID 69340933
2-Phenylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylsulfanylpropanoic acid
CID 69677306
Methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 77389810
2-Ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 83224046
(2R)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid
CID 118157070
(2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid
CID 118157236

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate (CID 140678095) is ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate is CCOC(=O)[C@@H](O)Cc1ccccc1SCC(F)(F)F.
What is the InChIKey of ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate?
The InChIKey is BJQJDMLHQKOBSS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-2-19-12(18)10(17)7-9-5-3-4-6-11(9)20-8-13(14,15)16/h3-6,10,17H,2,7-8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate?
ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate has a molecular weight of 308.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 140678095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).