4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid

C13H18O5S — CID 113382850

IUPAC4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CC(C)OC
InChIInChI=1S/C13H18O5S/c1-4-10-5-6-11(13(14)15)7-12(10)19(16,17)8-9(2)18-3/h5-7,9H,4,8H2,1-3H3,(H,14,15)
InChIKeyBNRSXHAGIGNOEF-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.76
Rot. Bonds6

About 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid

4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid (PubChem CID 113382850) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
PubChem CID113382850
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CC(C)OC
InChIInChI=1S/C13H18O5S/c1-4-10-5-6-11(13(14)15)7-12(10)19(16,17)8-9(2)18-3/h5-7,9H,4,8H2,1-3H3,(H,14,15)
InChIKeyBNRSXHAGIGNOEF-UHFFFAOYSA-N
XLogP1.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic 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-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862
4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979073
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382849
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid (CID 113382850) is 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)CC(C)OC.
What is the InChIKey of 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid?
The InChIKey is BNRSXHAGIGNOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-10-5-6-11(13(14)15)7-12(10)19(16,17)8-9(2)18-3/h5-7,9H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid?
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid is sourced from PubChem (CID 113382850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).