ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate

C13H10F3NO3S — CID 134653902

IUPACethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(C=O)c1SC(F)(F)F
InChIInChI=1S/C13H10F3NO3S/c1-2-20-11(19)5-8-3-4-9(6-17)10(7-18)12(8)21-13(14,15)16/h3-4,7H,2,5H2,1H3
InChIKeySVLFREURQBMWFZ-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134653902) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134653902
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Nameethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(C=O)c1SC(F)(F)F
InChIInChI=1S/C13H10F3NO3S/c1-2-20-11(19)5-8-3-4-9(6-17)10(7-18)12(8)21-13(14,15)16/h3-4,7H,2,5H2,1H3
InChIKeySVLFREURQBMWFZ-UHFFFAOYSA-N
XLogP3.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655256
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633014
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653900
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate (CID 134653902) is ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(C=O)c1SC(F)(F)F.
What is the InChIKey of ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is SVLFREURQBMWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-2-20-11(19)5-8-3-4-9(6-17)10(7-18)12(8)21-13(14,15)16/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 317.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134653902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).