diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate

C17H17FO7S — CID 11668113

IUPACdiethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(=O)C(=O)C1SCc1ccc(F)cc1
InChIInChI=1S/C17H17FO7S/c1-3-23-15(21)17(16(22)24-4-2)13(12(19)14(20)25-17)26-9-10-5-7-11(18)8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyNQTFIJJQPGWMQC-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.42
Rot. Bonds7

About diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate

diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate (PubChem CID 11668113) has the molecular formula C17H17FO7S and a molecular weight of 384.38 g/mol. Its IUPAC name is diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate
PubChem CID11668113
Molecular FormulaC17H17FO7S
Molecular Weight384.38 g/mol
Exact Mass384.07
IUPAC Namediethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(=O)C(=O)C1SCc1ccc(F)cc1
InChIInChI=1S/C17H17FO7S/c1-3-23-15(21)17(16(22)24-4-2)13(12(19)14(20)25-17)26-9-10-5-7-11(18)8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyNQTFIJJQPGWMQC-UHFFFAOYSA-N
XLogP1.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 102492449
ethyl 1-[[(4-fluorophenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 59555492
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 7102147
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596185
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate
CID 172816125
diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 19822492
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate?
The IUPAC name of diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate (CID 11668113) is diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OC(=O)C(=O)C1SCc1ccc(F)cc1.
What is the InChIKey of diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate?
The InChIKey is NQTFIJJQPGWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO7S/c1-3-23-15(21)17(16(22)24-4-2)13(12(19)14(20)25-17)26-9-10-5-7-11(18)8-6-10/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate?
diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate has a molecular weight of 384.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate is sourced from PubChem (CID 11668113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).