4-ethyl-3-methylsulfonylbenzoic acid

C10H12O4S — CID 22597779

IUPAC4-ethyl-3-methylsulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C10H12O4S/c1-3-7-4-5-8(10(11)12)6-9(7)15(2,13)14/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyUZXZPWZXZMHXNQ-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.35
Rot. Bonds3

About 4-ethyl-3-methylsulfonylbenzoic acid

4-ethyl-3-methylsulfonylbenzoic acid (PubChem CID 22597779) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-ethyl-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-3-methylsulfonylbenzoic acid
PubChem CID22597779
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name4-ethyl-3-methylsulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C10H12O4S/c1-3-7-4-5-8(10(11)12)6-9(7)15(2,13)14/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyUZXZPWZXZMHXNQ-UHFFFAOYSA-N
XLogP1.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862
8-azaspiro[4.5]decan-8-yl-(4-ethyl-3-methylsulfonylphenyl)methanone
CID 146124156

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-ethyl-3-methylsulfonylbenzoic acid (CID 22597779) is 4-ethyl-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-ethyl-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-ethyl-3-methylsulfonylbenzoic acid is CCc1ccc(C(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 4-ethyl-3-methylsulfonylbenzoic acid?
The InChIKey is UZXZPWZXZMHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-3-7-4-5-8(10(11)12)6-9(7)15(2,13)14/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-ethyl-3-methylsulfonylbenzoic acid?
4-ethyl-3-methylsulfonylbenzoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 22597779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).