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

C11H12F3NO5S — CID 146268638

IUPACethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(S(=O)(=O)NC)c1O
InChIInChI=1S/C11H12F3NO5S/c1-3-20-10(17)6-4-5-7(11(12,13)14)9(8(6)16)21(18,19)15-2/h4-5,15-16H,3H2,1-2H3
InChIKeyJGPGTVINTOTIDE-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.50
Rot. Bonds4

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

ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate (PubChem CID 146268638) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate
PubChem CID146268638
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Nameethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(S(=O)(=O)NC)c1O
InChIInChI=1S/C11H12F3NO5S/c1-3-20-10(17)6-4-5-7(11(12,13)14)9(8(6)16)21(18,19)15-2/h4-5,15-16H,3H2,1-2H3
InChIKeyJGPGTVINTOTIDE-UHFFFAOYSA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate (CID 146268638) is ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(S(=O)(=O)NC)c1O.
What is the InChIKey of ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate?
The InChIKey is JGPGTVINTOTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-3-20-10(17)6-4-5-7(11(12,13)14)9(8(6)16)21(18,19)15-2/h4-5,15-16H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate?
ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate has a molecular weight of 327.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-(methylsulfamoyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 146268638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).