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

C12H10F3NO3S — CID 134644104

IUPACethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(SC(F)(F)F)c1CO
InChIInChI=1S/C12H10F3NO3S/c1-2-19-11(18)8-4-3-7(5-16)10(9(8)6-17)20-12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyYXAJTNZGDXMBIS-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.84
Rot. Bonds4

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

ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 134644104) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
PubChem CID134644104
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Nameethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(SC(F)(F)F)c1CO
InChIInChI=1S/C12H10F3NO3S/c1-2-19-11(18)8-4-3-7(5-16)10(9(8)6-17)20-12(13,14)15/h3-4,17H,2,6H2,1H3
InChIKeyYXAJTNZGDXMBIS-UHFFFAOYSA-N
XLogP2.84
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-cyano-2-(hydroxymethyl)-4-(trifluoromethylsulfanyl)benzoate
CID 134643410
ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
CID 134650952
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134644176
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate (CID 134644104) is ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1ccc(C#N)c(SC(F)(F)F)c1CO.
What is the InChIKey of ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is YXAJTNZGDXMBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-2-19-11(18)8-4-3-7(5-16)10(9(8)6-17)20-12(13,14)15/h3-4,17H,2,6H2,1H3.
What are the key properties of ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate?
ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 305.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134644104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).