4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid

C13H18O4S — CID 79436746

IUPAC4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
SMILESCCS(=O)(=O)CCC(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H18O4S/c1-3-18(16,17)8-7-12(13(14)15)11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,14,15)
InChIKeySIMRJYXSEHQXDR-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.99
Rot. Bonds6

About 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid

4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid (PubChem CID 79436746) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
PubChem CID79436746
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
SMILESCCS(=O)(=O)CCC(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H18O4S/c1-3-18(16,17)8-7-12(13(14)15)11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,14,15)
InChIKeySIMRJYXSEHQXDR-UHFFFAOYSA-N
XLogP1.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
3-(4-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243455

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid (CID 79436746) is 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid is CCS(=O)(=O)CCC(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid?
The InChIKey is SIMRJYXSEHQXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-18(16,17)8-7-12(13(14)15)11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid?
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid is sourced from PubChem (CID 79436746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).