ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate

C11H7ClF3NO2S — CID 134651150

IUPACethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(C#N)c1SC(F)(F)F
InChIInChI=1S/C11H7ClF3NO2S/c1-2-18-10(17)6-3-4-8(12)7(5-16)9(6)19-11(13,14)15/h3-4H,2H2,1H3
InChIKeyRIBVDARLPTXVGR-UHFFFAOYSA-N
MW309.70 g/mol
LogP4.00
Rot. Bonds3

About ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate

ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134651150) has the molecular formula C11H7ClF3NO2S and a molecular weight of 309.70 g/mol. Its IUPAC name is ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134651150
Molecular FormulaC11H7ClF3NO2S
Molecular Weight309.70 g/mol
Exact Mass308.98
IUPAC Nameethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(C#N)c1SC(F)(F)F
InChIInChI=1S/C11H7ClF3NO2S/c1-2-18-10(17)6-3-4-8(12)7(5-16)9(6)19-11(13,14)15/h3-4H,2H2,1H3
InChIKeyRIBVDARLPTXVGR-UHFFFAOYSA-N
XLogP4.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642169
ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134644104
ethyl 3-cyano-2-(hydroxymethyl)-4-(trifluoromethylsulfanyl)benzoate
CID 134643410
methyl 3-cyano-4-fluoro-2-(trifluoromethylsulfanyl)benzoate
CID 134647336
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134645214
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate (CID 134651150) is ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1ccc(Cl)c(C#N)c1SC(F)(F)F.
What is the InChIKey of ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is RIBVDARLPTXVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2S/c1-2-18-10(17)6-3-4-8(12)7(5-16)9(6)19-11(13,14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate?
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate has a molecular weight of 309.70 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134651150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).