ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate

C12H10F3NO3S — CID 134655496

IUPACethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(O)cc1SC(F)(F)F
InChIInChI=1S/C12H10F3NO3S/c1-2-19-11(18)5-9-7(6-16)3-8(17)4-10(9)20-12(13,14)15/h3-4,17H,2,5H2,1H3
InChIKeyLUPPVQDLFFOMJH-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134655496) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134655496
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Nameethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(O)cc1SC(F)(F)F
InChIInChI=1S/C12H10F3NO3S/c1-2-19-11(18)5-9-7(6-16)3-8(17)4-10(9)20-12(13,14)15/h3-4,17H,2,5H2,1H3
InChIKeyLUPPVQDLFFOMJH-UHFFFAOYSA-N
XLogP2.98
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 2-[2-cyano-6-methyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134614880
ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655187
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-(2-chloro-6-cyano-4-hydroxyphenyl)acetate
CID 134653188
ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
ethyl 2-[2-cyano-6-nitro-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655620
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate (CID 134655496) is ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1c(C#N)cc(O)cc1SC(F)(F)F.
What is the InChIKey of ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is LUPPVQDLFFOMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-2-19-11(18)5-9-7(6-16)3-8(17)4-10(9)20-12(13,14)15/h3-4,17H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 305.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).