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

C12H10F3NO3S — CID 134643298

IUPACethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(OC)c(C#N)c1SC(F)(F)F
InChIInChI=1S/C12H10F3NO3S/c1-3-19-11(17)7-4-5-9(18-2)8(6-16)10(7)20-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyAQFNQJCTBWEGIS-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.36
Rot. Bonds4

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

ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134643298) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134643298
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Nameethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(OC)c(C#N)c1SC(F)(F)F
InChIInChI=1S/C12H10F3NO3S/c1-3-19-11(17)7-4-5-9(18-2)8(6-16)10(7)20-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyAQFNQJCTBWEGIS-UHFFFAOYSA-N
XLogP3.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134641455
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642169
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
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
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate (CID 134643298) is ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1ccc(OC)c(C#N)c1SC(F)(F)F.
What is the InChIKey of ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is AQFNQJCTBWEGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-3-19-11(17)7-4-5-9(18-2)8(6-16)10(7)20-12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate?
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate has a molecular weight of 305.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134643298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).