5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid

C11H12F3NO5S — CID 69290249

IUPAC5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H12F3NO5S/c1-2-15-21(18,19)7-3-4-9(8(5-7)10(16)17)20-6-11(12,13)14/h3-5,15H,2,6H2,1H3,(H,16,17)
InChIKeyWPXZJWLHLFVLKL-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.62
Rot. Bonds6

About 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid

5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 69290249) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID69290249
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H12F3NO5S/c1-2-15-21(18,19)7-3-4-9(8(5-7)10(16)17)20-6-11(12,13)14/h3-5,15H,2,6H2,1H3,(H,16,17)
InChIKeyWPXZJWLHLFVLKL-UHFFFAOYSA-N
XLogP1.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid (CID 69290249) is 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid is CCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is WPXZJWLHLFVLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-2-15-21(18,19)7-3-4-9(8(5-7)10(16)17)20-6-11(12,13)14/h3-5,15H,2,6H2,1H3,(H,16,17).
What are the key properties of 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid?
5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfamoyl)-2-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 69290249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).