3-(2-cyclobutylsulfonylphenyl)propanoic acid

C13H16O4S — CID 117424665

IUPAC3-(2-cyclobutylsulfonylphenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1S(=O)(=O)C1CCC1
InChIInChI=1S/C13H16O4S/c14-13(15)9-8-10-4-1-2-7-12(10)18(16,17)11-5-3-6-11/h1-2,4,7,11H,3,5-6,8-9H2,(H,14,15)
InChIKeyWMMLOZBUBADQAN-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.03
Rot. Bonds5

About 3-(2-cyclobutylsulfonylphenyl)propanoic acid

3-(2-cyclobutylsulfonylphenyl)propanoic acid (PubChem CID 117424665) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(2-cyclobutylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-cyclobutylsulfonylphenyl)propanoic acid
PubChem CID117424665
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(2-cyclobutylsulfonylphenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1S(=O)(=O)C1CCC1
InChIInChI=1S/C13H16O4S/c14-13(15)9-8-10-4-1-2-7-12(10)18(16,17)11-5-3-6-11/h1-2,4,7,11H,3,5-6,8-9H2,(H,14,15)
InChIKeyWMMLOZBUBADQAN-UHFFFAOYSA-N
XLogP2.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-cyclobutylsulfonylphenyl)methanol
CID 84690547
3-amino-1-(2-cyclobutylsulfonylphenyl)propan-1-one
CID 117421840
2-(2-cyclobutylsulfonylphenyl)-2-hydroxyacetic acid
CID 117428997
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid
CID 113314460
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
2-amino-1-(2-cyclobutylsulfonylphenyl)ethanol
CID 117391624
1-[2-(2-cyclopropylsulfonylphenyl)ethyl]piperazine
CID 117475097
3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117405464
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(2-cyclobutylsulfonylphenyl)propanoic acid (CID 117424665) is 3-(2-cyclobutylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-cyclobutylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(2-cyclobutylsulfonylphenyl)propanoic acid is O=C(O)CCc1ccccc1S(=O)(=O)C1CCC1.
What is the InChIKey of 3-(2-cyclobutylsulfonylphenyl)propanoic acid?
The InChIKey is WMMLOZBUBADQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c14-13(15)9-8-10-4-1-2-7-12(10)18(16,17)11-5-3-6-11/h1-2,4,7,11H,3,5-6,8-9H2,(H,14,15).
What are the key properties of 3-(2-cyclobutylsulfonylphenyl)propanoic acid?
3-(2-cyclobutylsulfonylphenyl)propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclobutylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117424665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).