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

C11H7BrF3NO2S — CID 134650568

IUPACethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)c(Br)cc1C#N
InChIInChI=1S/C11H7BrF3NO2S/c1-2-18-10(17)7-4-9(19-11(13,14)15)8(12)3-6(7)5-16/h3-4H,2H2,1H3
InChIKeyHWHHIGBHCAPGPD-UHFFFAOYSA-N
MW354.15 g/mol
LogP4.11
Rot. Bonds3

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

ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134650568) has the molecular formula C11H7BrF3NO2S and a molecular weight of 354.15 g/mol. Its IUPAC name is ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134650568
Molecular FormulaC11H7BrF3NO2S
Molecular Weight354.15 g/mol
Exact Mass352.93
IUPAC Nameethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)c(Br)cc1C#N
InChIInChI=1S/C11H7BrF3NO2S/c1-2-18-10(17)7-4-9(19-11(13,14)15)8(12)3-6(7)5-16/h3-4H,2H2,1H3
InChIKeyHWHHIGBHCAPGPD-UHFFFAOYSA-N
XLogP4.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate (CID 134650568) is ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cc(SC(F)(F)F)c(Br)cc1C#N.
What is the InChIKey of ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is HWHHIGBHCAPGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2S/c1-2-18-10(17)7-4-9(19-11(13,14)15)8(12)3-6(7)5-16/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate?
ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 354.15 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134650568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).