diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate

C22H30O7S — CID 164668402

IUPACdiethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(Cc2ccc(C(C)=O)cc2)C(CS(C)(=O)=O)C1
InChIInChI=1S/C22H30O7S/c1-5-28-20(24)22(21(25)29-6-2)12-18(19(13-22)14-30(4,26)27)11-16-7-9-17(10-8-16)15(3)23/h7-10,18-19H,5-6,11-14H2,1-4H3
InChIKeyAFEMLUCITKREAG-UHFFFAOYSA-N
MW438.54 g/mol
LogP2.62
Rot. Bonds9

About diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate

diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 164668402) has the molecular formula C22H30O7S and a molecular weight of 438.54 g/mol. Its IUPAC name is diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID164668402
Molecular FormulaC22H30O7S
Molecular Weight438.54 g/mol
Exact Mass438.17
IUPAC Namediethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(Cc2ccc(C(C)=O)cc2)C(CS(C)(=O)=O)C1
InChIInChI=1S/C22H30O7S/c1-5-28-20(24)22(21(25)29-6-2)12-18(19(13-22)14-30(4,26)27)11-16-7-9-17(10-8-16)15(3)23/h7-10,18-19H,5-6,11-14H2,1-4H3
InChIKeyAFEMLUCITKREAG-UHFFFAOYSA-N
XLogP2.62
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
trans-3-Acetyl-cis-3-ethoxycarbonyl-1,1-dioxo-4-phenyltetrahydrothiophene
CID 129792185
methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 102287999
methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate
CID 102288001
cis-diethyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10095485
trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10253442
Ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
Tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate
CID 18731154
Tert-butyl 2-[(dihydroxy-methyl-oxo-lambda6-sulfanyl)methyl]-2-methyl-3-oxo-3-phenylpropanoate
CID 53727275
Methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate
CID 54069553
Methyl 2-acetyl-3-methylsulfonyl-4-oxo-4-phenylbutanoate
CID 142676000
Tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16lambda4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate
CID 158984412

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate (CID 164668402) is diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(Cc2ccc(C(C)=O)cc2)C(CS(C)(=O)=O)C1.
What is the InChIKey of diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is AFEMLUCITKREAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7S/c1-5-28-20(24)22(21(25)29-6-2)12-18(19(13-22)14-30(4,26)27)11-16-7-9-17(10-8-16)15(3)23/h7-10,18-19H,5-6,11-14H2,1-4H3.
What are the key properties of diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 438.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 164668402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).