4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

C11H12F3NO5S — CID 82712684

IUPAC4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-2-7-3-4-8(10(16)17)5-9(7)21(18,19)15-20-6-11(12,13)14/h3-5,15H,2,6H2,1H3,(H,16,17)
InChIKeyVPKKIFNJYJLXRE-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.72
Rot. Bonds6

About 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (PubChem CID 82712684) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
PubChem CID82712684
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-2-7-3-4-8(10(16)17)5-9(7)21(18,19)15-20-6-11(12,13)14/h3-5,15H,2,6H2,1H3,(H,16,17)
InChIKeyVPKKIFNJYJLXRE-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82706951
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid
CID 82706668
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (CID 82712684) is 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The InChIKey is VPKKIFNJYJLXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-2-7-3-4-8(10(16)17)5-9(7)21(18,19)15-20-6-11(12,13)14/h3-5,15H,2,6H2,1H3,(H,16,17).
What are the key properties of 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is sourced from PubChem (CID 82712684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).