diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate

C16H18F4O4S — CID 162434655

IUPACdiethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(SC(F)(F)C(F)F)C(=O)OCC
InChIInChI=1S/C16H18F4O4S/c1-3-23-13(21)15(14(22)24-4-2,25-16(19,20)12(17)18)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyQXEGUVKIUMRQTK-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.69
Rot. Bonds9

About diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate

diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate (PubChem CID 162434655) has the molecular formula C16H18F4O4S and a molecular weight of 382.38 g/mol. Its IUPAC name is diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate
PubChem CID162434655
Molecular FormulaC16H18F4O4S
Molecular Weight382.38 g/mol
Exact Mass382.09
IUPAC Namediethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(SC(F)(F)C(F)F)C(=O)OCC
InChIInChI=1S/C16H18F4O4S/c1-3-23-13(21)15(14(22)24-4-2,25-16(19,20)12(17)18)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyQXEGUVKIUMRQTK-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate 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

ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
CID 132821476
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
ethyl 3-benzyl-2-fluoro-3-hydroxypentanoate
CID 79366919
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate?
The IUPAC name of diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate (CID 162434655) is diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate is CCOC(=O)C(Cc1ccccc1)(SC(F)(F)C(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate?
The InChIKey is QXEGUVKIUMRQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4O4S/c1-3-23-13(21)15(14(22)24-4-2,25-16(19,20)12(17)18)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate?
diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate has a molecular weight of 382.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate is sourced from PubChem (CID 162434655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).