ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate

C13H13F3O3S — CID 43102372

IUPACethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3S/c1-3-19-12(18)8(2)11(17)9-4-6-10(7-5-9)20-13(14,15)16/h4-7,11,17H,2-3H2,1H3
InChIKeyVRTYQQFBSCLUSO-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.45
Rot. Bonds5

About ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate

ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate (PubChem CID 43102372) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
PubChem CID43102372
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Nameethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3S/c1-3-19-12(18)8(2)11(17)9-4-6-10(7-5-9)20-13(14,15)16/h4-7,11,17H,2-3H2,1H3
InChIKeyVRTYQQFBSCLUSO-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
CID 24749832
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 118722954
acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
CID 158150253
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate (CID 43102372) is ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate?
The InChIKey is VRTYQQFBSCLUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-3-19-12(18)8(2)11(17)9-4-6-10(7-5-9)20-13(14,15)16/h4-7,11,17H,2-3H2,1H3.
What are the key properties of ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate?
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate has a molecular weight of 306.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate is sourced from PubChem (CID 43102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).