ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate

C17H16F2O3S — CID 102575334

IUPACethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(O)(c1ccccc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C17H16F2O3S/c1-2-22-15(20)16(21,13-9-5-3-6-10-13)17(18,19)23-14-11-7-4-8-12-14/h3-12,21H,2H2,1H3
InChIKeyNUMJGQVGWXTVOW-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.82
Rot. Bonds6

About ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate

ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate (PubChem CID 102575334) has the molecular formula C17H16F2O3S and a molecular weight of 338.38 g/mol. Its IUPAC name is ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
PubChem CID102575334
Molecular FormulaC17H16F2O3S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Nameethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(O)(c1ccccc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C17H16F2O3S/c1-2-22-15(20)16(21,13-9-5-3-6-10-13)17(18,19)23-14-11-7-4-8-12-14/h3-12,21H,2H2,1H3
InChIKeyNUMJGQVGWXTVOW-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl diphenylglycolate
CID 96261
Sulfonium, (2-((2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy)ethyl)dimethyl-, iodide (1:1)
CID 71523
Ethyl alpha-hydroxy-alpha-(trifluoromethyl)phenylacetate
CID 14790773
Propionic acid, 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)-, methyl ester
CID 623198
Ibuverine
CID 163313
Oxysonium
CID 71524
Ethyl 2-hydroxy-2-(4-methanesulfonylphenyl)propanoate
CID 55047621
2-Methoxy-2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
CID 83224414
BS 6181
CID 3082101
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate
CID 102457393
Ethyl 3,3-difluoro-2-hydroxy-2-phenylpropanoate
CID 102575337
ethyl (2S)-2-(2-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 138979287

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate?
The IUPAC name of ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate (CID 102575334) is ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate is CCOC(=O)C(O)(c1ccccc1)C(F)(F)Sc1ccccc1.
What is the InChIKey of ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate?
The InChIKey is NUMJGQVGWXTVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O3S/c1-2-22-15(20)16(21,13-9-5-3-6-10-13)17(18,19)23-14-11-7-4-8-12-14/h3-12,21H,2H2,1H3.
What are the key properties of ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate?
ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate has a molecular weight of 338.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate is sourced from PubChem (CID 102575334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).