6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione

C19H23FO5S — CID 58764163

IUPAC6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C19H23FO5S/c1-26(23,24)17-7-6-13(10-16(17)20)8-9-19(14-4-2-3-5-14)12-15(21)11-18(22)25-19/h6-7,10,14H,2-5,8-9,11-12H2,1H3
InChIKeyWQAZARJXWRBQMW-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.00
Rot. Bonds5

About 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione (PubChem CID 58764163) has the molecular formula C19H23FO5S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
PubChem CID58764163
Molecular FormulaC19H23FO5S
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C19H23FO5S/c1-26(23,24)17-7-6-13(10-16(17)20)8-9-19(14-4-2-3-5-14)12-15(21)11-18(22)25-19/h6-7,10,14H,2-5,8-9,11-12H2,1H3
InChIKeyWQAZARJXWRBQMW-UHFFFAOYSA-N
XLogP3.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione 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 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione (CID 58764163) is 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione is CS(=O)(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is WQAZARJXWRBQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO5S/c1-26(23,24)17-7-6-13(10-16(17)20)8-9-19(14-4-2-3-5-14)12-15(21)11-18(22)25-19/h6-7,10,14H,2-5,8-9,11-12H2,1H3.
What are the key properties of 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 382.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 58764163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).