ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate

C11H8F3NO3S — CID 134645214

IUPACethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)cc(O)c1C#N
InChIInChI=1S/C11H8F3NO3S/c1-2-18-10(17)7-3-6(19-11(12,13)14)4-9(16)8(7)5-15/h3-4,16H,2H2,1H3
InChIKeySNHQZOKINGIOMT-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate

ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134645214) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134645214
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Nameethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)cc(O)c1C#N
InChIInChI=1S/C11H8F3NO3S/c1-2-18-10(17)7-3-6(19-11(12,13)14)4-9(16)8(7)5-15/h3-4,16H,2H2,1H3
InChIKeySNHQZOKINGIOMT-UHFFFAOYSA-N
XLogP3.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298
ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134643335
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642169
ethyl 3-cyano-2-(hydroxymethyl)-4-(trifluoromethylsulfanyl)benzoate
CID 134643410
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134650568
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate (CID 134645214) is ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cc(SC(F)(F)F)cc(O)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is SNHQZOKINGIOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-2-18-10(17)7-3-6(19-11(12,13)14)4-9(16)8(7)5-15/h3-4,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate?
ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 291.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134645214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).