3-ethoxysulfonyl-4-fluorobenzoic acid

C9H9FO5S — CID 58969232

IUPAC3-ethoxysulfonyl-4-fluorobenzoic acid
SMILESCCOS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H9FO5S/c1-2-15-16(13,14)8-5-6(9(11)12)3-4-7(8)10/h3-5H,2H2,1H3,(H,11,12)
InChIKeySZFNGAOFFAFHDR-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.25
Rot. Bonds4

About 3-ethoxysulfonyl-4-fluorobenzoic acid

3-ethoxysulfonyl-4-fluorobenzoic acid (PubChem CID 58969232) has the molecular formula C9H9FO5S and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-ethoxysulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-ethoxysulfonyl-4-fluorobenzoic acid
PubChem CID58969232
Molecular FormulaC9H9FO5S
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name3-ethoxysulfonyl-4-fluorobenzoic acid
SMILESCCOS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H9FO5S/c1-2-15-16(13,14)8-5-6(9(11)12)3-4-7(8)10/h3-5H,2H2,1H3,(H,11,12)
InChIKeySZFNGAOFFAFHDR-UHFFFAOYSA-N
XLogP1.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-ethoxysulfonyl-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 79378930
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 79482166
3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
CID 82850938

Frequently Asked Questions

What is the IUPAC name of 3-ethoxysulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-ethoxysulfonyl-4-fluorobenzoic acid (CID 58969232) is 3-ethoxysulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-ethoxysulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-ethoxysulfonyl-4-fluorobenzoic acid is CCOS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-ethoxysulfonyl-4-fluorobenzoic acid?
The InChIKey is SZFNGAOFFAFHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO5S/c1-2-15-16(13,14)8-5-6(9(11)12)3-4-7(8)10/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 3-ethoxysulfonyl-4-fluorobenzoic acid?
3-ethoxysulfonyl-4-fluorobenzoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxysulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 58969232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).