diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate

C18H22F2O6S — CID 163297668

IUPACdiethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C(F)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H22F2O6S/c1-3-25-15(21)17(16(22)26-4-2)11-10-13(12-17)18(19,20)27(23,24)14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyGINGNZIZAZBUMR-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.97
Rot. Bonds7

About diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate

diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate (PubChem CID 163297668) has the molecular formula C18H22F2O6S and a molecular weight of 404.43 g/mol. Its IUPAC name is diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate
PubChem CID163297668
Molecular FormulaC18H22F2O6S
Molecular Weight404.43 g/mol
Exact Mass404.11
IUPAC Namediethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C(F)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H22F2O6S/c1-3-25-15(21)17(16(22)26-4-2)11-10-13(12-17)18(19,20)27(23,24)14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyGINGNZIZAZBUMR-UHFFFAOYSA-N
XLogP2.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061503
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclopent-2-en-1-ylpropanedioate
CID 134936687
trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135049919
dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061513
Diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate
CID 25135352
Bis(2,2,2-trifluoroethyl) 3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 57412348
Dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 11014394

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate (CID 163297668) is diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C(F)(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is GINGNZIZAZBUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O6S/c1-3-25-15(21)17(16(22)26-4-2)11-10-13(12-17)18(19,20)27(23,24)14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3.
What are the key properties of diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate?
diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[benzenesulfonyl(difluoro)methyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 163297668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).