3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid

C15H19FO4S — CID 22315198

IUPAC3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1F
InChIInChI=1S/C15H19FO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18)
InChIKeyYRZOGHBNWAIZGM-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.98
Rot. Bonds5

About 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid

3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid (PubChem CID 22315198) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
PubChem CID22315198
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1F
InChIInChI=1S/C15H19FO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18)
InChIKeyYRZOGHBNWAIZGM-UHFFFAOYSA-N
XLogP2.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid (CID 22315198) is 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1F.
What is the InChIKey of 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is YRZOGHBNWAIZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 22315198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).