ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate

C19H18F4O3S — CID 22262080

IUPACethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(SC(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C19H18F4O3S/c1-2-26-18(25)16(17(24)13-6-8-14(20)9-7-13)11-12-4-3-5-15(10-12)27-19(21,22)23/h3-10,16-17,24H,2,11H2,1H3
InChIKeyUMKWWHVDSKKQCB-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.89
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate (PubChem CID 22262080) has the molecular formula C19H18F4O3S and a molecular weight of 402.41 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate
PubChem CID22262080
Molecular FormulaC19H18F4O3S
Molecular Weight402.41 g/mol
Exact Mass402.09
IUPAC Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(SC(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C19H18F4O3S/c1-2-26-18(25)16(17(24)13-6-8-14(20)9-7-13)11-12-4-3-5-15(10-12)27-19(21,22)23/h3-10,16-17,24H,2,11H2,1H3
InChIKeyUMKWWHVDSKKQCB-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate (CID 22262080) is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1cccc(SC(F)(F)F)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
The InChIKey is UMKWWHVDSKKQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O3S/c1-2-26-18(25)16(17(24)13-6-8-14(20)9-7-13)11-12-4-3-5-15(10-12)27-19(21,22)23/h3-10,16-17,24H,2,11H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate has a molecular weight of 402.41 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate is sourced from PubChem (CID 22262080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).