ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate

C13H10F3NO3S — CID 134653900

IUPACethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C=O)cc(SC(F)(F)F)c1C#N
InChIInChI=1S/C13H10F3NO3S/c1-2-20-12(19)5-9-3-8(7-18)4-11(10(9)6-17)21-13(14,15)16/h3-4,7H,2,5H2,1H3
InChIKeyGYVFCEXNQSXVQO-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134653900) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134653900
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Nameethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C=O)cc(SC(F)(F)F)c1C#N
InChIInChI=1S/C13H10F3NO3S/c1-2-20-12(19)5-9-3-8(7-18)4-11(10(9)6-17)21-13(14,15)16/h3-4,7H,2,5H2,1H3
InChIKeyGYVFCEXNQSXVQO-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-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654029
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-[2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653668
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-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655187
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate (CID 134653900) is ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(C=O)cc(SC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is GYVFCEXNQSXVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-2-20-12(19)5-9-3-8(7-18)4-11(10(9)6-17)21-13(14,15)16/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[2-cyano-5-formyl-3-(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-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134653900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).