3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid

C16H18F2O4S — CID 123265292

IUPAC3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid
SMILESCCS(=O)(=O)c1ccc(C(=CC2C[C@@H](F)[C@@H](F)C2)C(=O)O)cc1
InChIInChI=1S/C16H18F2O4S/c1-2-23(21,22)12-5-3-11(4-6-12)13(16(19)20)7-10-8-14(17)15(18)9-10/h3-7,10,14-15H,2,8-9H2,1H3,(H,19,20)/t10?,14-,15+
InChIKeyNERBOFMHVUZQOJ-BWXMKOSVSA-N
MW344.38 g/mol
LogP3.03
Rot. Bonds5

About 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid

3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid (PubChem CID 123265292) has the molecular formula C16H18F2O4S and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid
PubChem CID123265292
Molecular FormulaC16H18F2O4S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid
SMILESCCS(=O)(=O)c1ccc(C(=CC2C[C@@H](F)[C@@H](F)C2)C(=O)O)cc1
InChIInChI=1S/C16H18F2O4S/c1-2-23(21,22)12-5-3-11(4-6-12)13(16(19)20)7-10-8-14(17)15(18)9-10/h3-7,10,14-15H,2,8-9H2,1H3,(H,19,20)/t10?,14-,15+
InChIKeyNERBOFMHVUZQOJ-BWXMKOSVSA-N
XLogP3.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid (CID 123265292) is 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid is CCS(=O)(=O)c1ccc(C(=CC2C[C@@H](F)[C@@H](F)C2)C(=O)O)cc1.
What is the InChIKey of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is NERBOFMHVUZQOJ-BWXMKOSVSA-N. The full InChI is InChI=1S/C16H18F2O4S/c1-2-23(21,22)12-5-3-11(4-6-12)13(16(19)20)7-10-8-14(17)15(18)9-10/h3-7,10,14-15H,2,8-9H2,1H3,(H,19,20)/t10?,14-,15+.
What are the key properties of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid?
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 344.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 123265292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).