diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate

C20H26F2O6S — CID 163297761

IUPACdiethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(CC(F)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H26F2O6S/c1-4-27-17(23)19(18(24)28-5-2)11-14(3)15(12-19)13-20(21,22)29(25,26)16-9-7-6-8-10-16/h6-10,14-15H,4-5,11-13H2,1-3H3
InChIKeyPBZMYTQGHUIADX-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.60
Rot. Bonds8

About diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate

diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 163297761) has the molecular formula C20H26F2O6S and a molecular weight of 432.49 g/mol. Its IUPAC name is diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID163297761
Molecular FormulaC20H26F2O6S
Molecular Weight432.49 g/mol
Exact Mass432.14
IUPAC Namediethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(CC(F)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H26F2O6S/c1-4-27-17(23)19(18(24)28-5-2)11-14(3)15(12-19)13-20(21,22)29(25,26)16-9-7-6-8-10-16/h6-10,14-15H,4-5,11-13H2,1-3H3
InChIKeyPBZMYTQGHUIADX-UHFFFAOYSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061503
Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10648479
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate
CID 67047373
Ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate
CID 67084590
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate (CID 163297761) is diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)C(CC(F)(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is PBZMYTQGHUIADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O6S/c1-4-27-17(23)19(18(24)28-5-2)11-14(3)15(12-19)13-20(21,22)29(25,26)16-9-7-6-8-10-16/h6-10,14-15H,4-5,11-13H2,1-3H3.
What are the key properties of diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate?
diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 432.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 163297761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).