diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate

C20H26F2O6S — CID 25135352

IUPACdiethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)C1(F)F
InChIInChI=1S/C20H26F2O6S/c1-6-27-16(23)15(17(24)28-7-2)19(18(4,5)20(19,21)22)12-29(25,26)14-10-8-13(3)9-11-14/h8-11,15H,6-7,12H2,1-5H3
InChIKeyZKLSUNPXAGTZRH-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.17
Rot. Bonds8

About diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate

diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate (PubChem CID 25135352) has the molecular formula C20H26F2O6S and a molecular weight of 432.49 g/mol. Its IUPAC name is diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate
PubChem CID25135352
Molecular FormulaC20H26F2O6S
Molecular Weight432.49 g/mol
Exact Mass432.14
IUPAC Namediethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)C1(F)F
InChIInChI=1S/C20H26F2O6S/c1-6-27-16(23)15(17(24)28-7-2)19(18(4,5)20(19,21)22)12-29(25,26)14-10-8-13(3)9-11-14/h8-11,15H,6-7,12H2,1-5H3
InChIKeyZKLSUNPXAGTZRH-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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

Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
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
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10648479
Diethyl 2-(5-ethylsulfonyl-9,9,10,10-tetrafluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanedioate
CID 20373315
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 58198697
Methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291824
Ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291922
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
CID 59285460
Ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate
CID 67047373

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate?
The IUPAC name of diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate (CID 25135352) is diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate.
What is the SMILES notation for diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate?
The canonical SMILES for diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate is CCOC(=O)C(C(=O)OCC)C1(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)C1(F)F.
What is the InChIKey of diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate?
The InChIKey is ZKLSUNPXAGTZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O6S/c1-6-27-16(23)15(17(24)28-7-2)19(18(4,5)20(19,21)22)12-29(25,26)14-10-8-13(3)9-11-14/h8-11,15H,6-7,12H2,1-5H3.
What are the key properties of diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate?
diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate has a molecular weight of 432.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,2-difluoro-3,3-dimethyl-1-[(4-methylphenyl)sulfonylmethyl]cyclopropyl]propanedioate is sourced from PubChem (CID 25135352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).