benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

C17H15F3O3S — CID 142354565

IUPACbenzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESO=C(OCc1ccccc1)[C@@H](O)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)24-14-8-6-12(7-9-14)10-15(21)16(22)23-11-13-4-2-1-3-5-13/h1-9,15,21H,10-11H2/t15-/m0/s1
InChIKeySOERAFSFYHBZRV-HNNXBMFYSA-N
MW356.37 g/mol
LogP3.95
Rot. Bonds6

About benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 142354565) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID142354565
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Namebenzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESO=C(OCc1ccccc1)[C@@H](O)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)24-14-8-6-12(7-9-14)10-15(21)16(22)23-11-13-4-2-1-3-5-13/h1-9,15,21H,10-11H2/t15-/m0/s1
InChIKeySOERAFSFYHBZRV-HNNXBMFYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (CID 142354565) is benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is O=C(OCc1ccccc1)[C@@H](O)Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is SOERAFSFYHBZRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c18-17(19,20)24-14-8-6-12(7-9-14)10-15(21)16(22)23-11-13-4-2-1-3-5-13/h1-9,15,21H,10-11H2/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 356.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 142354565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).