3-(ethylsulfonylmethyl)benzoic acid

C10H12O4S — CID 43386055

IUPAC3-(ethylsulfonylmethyl)benzoic acid
SMILESCCS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H12O4S/c1-2-15(13,14)7-8-4-3-5-9(6-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyIQSDGGWNRSAWHR-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.32
Rot. Bonds4

About 3-(ethylsulfonylmethyl)benzoic acid

3-(ethylsulfonylmethyl)benzoic acid (PubChem CID 43386055) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)benzoic acid
PubChem CID43386055
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-(ethylsulfonylmethyl)benzoic acid
SMILESCCS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H12O4S/c1-2-15(13,14)7-8-4-3-5-9(6-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyIQSDGGWNRSAWHR-UHFFFAOYSA-N
XLogP1.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylsulfonylmethyl)benzoic acid
CID 43615611
3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
CID 60710313
3-ethylbenzoic acid;propane
CID 177324794
3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
CID 94804400
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)benzoic acid?
The IUPAC name of 3-(ethylsulfonylmethyl)benzoic acid (CID 43386055) is 3-(ethylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 3-(ethylsulfonylmethyl)benzoic acid?
The canonical SMILES for 3-(ethylsulfonylmethyl)benzoic acid is CCS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(ethylsulfonylmethyl)benzoic acid?
The InChIKey is IQSDGGWNRSAWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-15(13,14)7-8-4-3-5-9(6-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of 3-(ethylsulfonylmethyl)benzoic acid?
3-(ethylsulfonylmethyl)benzoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 43386055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).