3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid

C16H19F3O4S — CID 12069504

IUPAC3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H19F3O4S/c1-24(22,23)14-7-6-11(9-13(14)16(17,18)19)12(15(20)21)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,20,21)
InChIKeyHESQCAFPWPZCFS-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.86
Rot. Bonds5

About 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid

3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 12069504) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID12069504
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H19F3O4S/c1-24(22,23)14-7-6-11(9-13(14)16(17,18)19)12(15(20)21)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,20,21)
InChIKeyHESQCAFPWPZCFS-UHFFFAOYSA-N
XLogP3.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid (CID 12069504) is 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is HESQCAFPWPZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-24(22,23)14-7-6-11(9-13(14)16(17,18)19)12(15(20)21)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,20,21).
What are the key properties of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 364.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 12069504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).