ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate

C12H8F5NO2S — CID 134643664

IUPACethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(C(F)F)cc1SC(F)(F)F
InChIInChI=1S/C12H8F5NO2S/c1-2-20-11(19)8-3-6(5-18)7(10(13)14)4-9(8)21-12(15,16)17/h3-4,10H,2H2,1H3
InChIKeyYKZRZUJKHRTCBB-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.28
Rot. Bonds4

About ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate

ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134643664) has the molecular formula C12H8F5NO2S and a molecular weight of 325.26 g/mol. Its IUPAC name is ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134643664
Molecular FormulaC12H8F5NO2S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Nameethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(C(F)F)cc1SC(F)(F)F
InChIInChI=1S/C12H8F5NO2S/c1-2-20-11(19)8-3-6(5-18)7(10(13)14)4-9(8)21-12(15,16)17/h3-4,10H,2H2,1H3
InChIKeyYKZRZUJKHRTCBB-UHFFFAOYSA-N
XLogP4.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-cyano-4-(difluoromethyl)-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 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134650568
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate (CID 134643664) is ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cc(C#N)c(C(F)F)cc1SC(F)(F)F.
What is the InChIKey of ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is YKZRZUJKHRTCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO2S/c1-2-20-11(19)8-3-6(5-18)7(10(13)14)4-9(8)21-12(15,16)17/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate?
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate has a molecular weight of 325.26 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134643664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).