(2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid

C11H11F3O3S — CID 118157236

IUPAC(2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccccc1SCC(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)6-18-9-4-2-1-3-7(9)5-8(15)10(16)17/h1-4,8,15H,5-6H2,(H,16,17)/t8-/m0/s1
InChIKeyCMNHXWYASGSBPR-QMMMGPOBSA-N
MW280.27 g/mol
LogP2.33
Rot. Bonds5

About (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid

(2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid (PubChem CID 118157236) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid
PubChem CID118157236
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name(2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccccc1SCC(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)6-18-9-4-2-1-3-7(9)5-8(15)10(16)17/h1-4,8,15H,5-6H2,(H,16,17)/t8-/m0/s1
InChIKeyCMNHXWYASGSBPR-QMMMGPOBSA-N
XLogP2.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid (CID 118157236) is (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid is O=C(O)[C@@H](O)Cc1ccccc1SCC(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid?
The InChIKey is CMNHXWYASGSBPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F3O3S/c12-11(13,14)6-18-9-4-2-1-3-7(9)5-8(15)10(16)17/h1-4,8,15H,5-6H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid?
(2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid has a molecular weight of 280.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 118157236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).