ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate

C11H11F3O3S — CID 118496119

IUPACethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(SC)c1O
InChIInChI=1S/C11H11F3O3S/c1-3-17-10(16)6-4-5-7(11(12,13)14)9(18-2)8(6)15/h4-5,15H,3H2,1-2H3
InChIKeyQENVJHWWPAPXTE-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.31
Rot. Bonds3

About ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate

ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate (PubChem CID 118496119) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
PubChem CID118496119
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Nameethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(SC)c1O
InChIInChI=1S/C11H11F3O3S/c1-3-17-10(16)6-4-5-7(11(12,13)14)9(18-2)8(6)15/h4-5,15H,3H2,1-2H3
InChIKeyQENVJHWWPAPXTE-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate (CID 118496119) is ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(SC)c1O.
What is the InChIKey of ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The InChIKey is QENVJHWWPAPXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-3-17-10(16)6-4-5-7(11(12,13)14)9(18-2)8(6)15/h4-5,15H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate has a molecular weight of 280.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118496119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).