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

C12H13F3O3S — CID 62393798

IUPACethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3S/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10,16H,2,7H2,1H3
InChIKeyRPMINZJHJWODDU-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.29
Rot. Bonds5

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

ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 62393798) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID62393798
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Nameethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3S/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10,16H,2,7H2,1H3
InChIKeyRPMINZJHJWODDU-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
CID 24749832
3,4-dihydroxy-4-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 171899706
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (CID 62393798) is ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is CCOC(=O)CC(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is RPMINZJHJWODDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10,16H,2,7H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 294.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 62393798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).