6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione

C19H23ClO5S — CID 69070521

IUPAC6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CCC2CC(=O)C(C3CCCC3)C(=O)O2)cc1Cl
InChIInChI=1S/C19H23ClO5S/c1-26(23,24)17-9-7-12(10-15(17)20)6-8-14-11-16(21)18(19(22)25-14)13-4-2-3-5-13/h7,9-10,13-14,18H,2-6,8,11H2,1H3
InChIKeyWRRYQRXIVWFOJT-UHFFFAOYSA-N
MW398.91 g/mol
LogP3.37
Rot. Bonds5

About 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione

6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione (PubChem CID 69070521) has the molecular formula C19H23ClO5S and a molecular weight of 398.91 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione
PubChem CID69070521
Molecular FormulaC19H23ClO5S
Molecular Weight398.91 g/mol
Exact Mass398.10
IUPAC Name6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CCC2CC(=O)C(C3CCCC3)C(=O)O2)cc1Cl
InChIInChI=1S/C19H23ClO5S/c1-26(23,24)17-9-7-12(10-15(17)20)6-8-14-11-16(21)18(19(22)25-14)13-4-2-3-5-13/h7,9-10,13-14,18H,2-6,8,11H2,1H3
InChIKeyWRRYQRXIVWFOJT-UHFFFAOYSA-N
XLogP3.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-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-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione (CID 69070521) is 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione is CS(=O)(=O)c1ccc(CCC2CC(=O)C(C3CCCC3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione?
The InChIKey is WRRYQRXIVWFOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO5S/c1-26(23,24)17-9-7-12(10-15(17)20)6-8-14-11-16(21)18(19(22)25-14)13-4-2-3-5-13/h7,9-10,13-14,18H,2-6,8,11H2,1H3.
What are the key properties of 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione?
6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione has a molecular weight of 398.91 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methylsulfonylphenyl)ethyl]-3-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 69070521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).