4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid

C14H20O4S — CID 43312377

IUPAC4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C14H20O4S/c1-4-11-5-6-12(14(15)16)9-13(11)19(17,18)8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyLTJVTZCZXSGQCD-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.77
Rot. Bonds6

About 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid

4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid (PubChem CID 43312377) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
PubChem CID43312377
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C14H20O4S/c1-4-11-5-6-12(14(15)16)9-13(11)19(17,18)8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyLTJVTZCZXSGQCD-UHFFFAOYSA-N
XLogP2.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702
3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
CID 43510451
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979073
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid (CID 43312377) is 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)CCC(C)C.
What is the InChIKey of 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid?
The InChIKey is LTJVTZCZXSGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-11-5-6-12(14(15)16)9-13(11)19(17,18)8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid?
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid is sourced from PubChem (CID 43312377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).