diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate

C17H22F2O6S — CID 134469361

IUPACdiethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate
SMILESCCOC(=O)C(CC(OS(=O)c1ccc(C)cc1)C(F)F)C(=O)OCC
InChIInChI=1S/C17H22F2O6S/c1-4-23-16(20)13(17(21)24-5-2)10-14(15(18)19)25-26(22)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3
InChIKeyLLLDQJAVOLTNGG-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.80
Rot. Bonds10

About diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate

diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate (PubChem CID 134469361) has the molecular formula C17H22F2O6S and a molecular weight of 392.42 g/mol. Its IUPAC name is diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate
PubChem CID134469361
Molecular FormulaC17H22F2O6S
Molecular Weight392.42 g/mol
Exact Mass392.11
IUPAC Namediethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate
SMILESCCOC(=O)C(CC(OS(=O)c1ccc(C)cc1)C(F)F)C(=O)OCC
InChIInChI=1S/C17H22F2O6S/c1-4-23-16(20)13(17(21)24-5-2)10-14(15(18)19)25-26(22)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3
InChIKeyLLLDQJAVOLTNGG-UHFFFAOYSA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate?
The IUPAC name of diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate (CID 134469361) is diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate.
What is the SMILES notation for diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate?
The canonical SMILES for diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate is CCOC(=O)C(CC(OS(=O)c1ccc(C)cc1)C(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate?
The InChIKey is LLLDQJAVOLTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O6S/c1-4-23-16(20)13(17(21)24-5-2)10-14(15(18)19)25-26(22)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate?
diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate has a molecular weight of 392.42 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3,3-difluoro-2-(4-methylphenyl)sulfinyloxypropyl]propanedioate is sourced from PubChem (CID 134469361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).