tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate

C11H14F4O6S — CID 118424046

IUPACtert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(F)(F)C(F)(F)C(=O)C1CCOS1(=O)=O
InChIInChI=1S/C11H14F4O6S/c1-9(2,3)21-8(17)11(14,15)10(12,13)7(16)6-4-5-20-22(6,18)19/h6H,4-5H2,1-3H3
InChIKeyLMRJVFYNBZVTMD-UHFFFAOYSA-N
MW350.29 g/mol
LogP1.29
Rot. Bonds4

About tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate

tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate (PubChem CID 118424046) has the molecular formula C11H14F4O6S and a molecular weight of 350.29 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate
PubChem CID118424046
Molecular FormulaC11H14F4O6S
Molecular Weight350.29 g/mol
Exact Mass350.04
IUPAC Nametert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(F)(F)C(F)(F)C(=O)C1CCOS1(=O)=O
InChIInChI=1S/C11H14F4O6S/c1-9(2,3)21-8(17)11(14,15)10(12,13)7(16)6-4-5-20-22(6,18)19/h6H,4-5H2,1-3H3
InChIKeyLMRJVFYNBZVTMD-UHFFFAOYSA-N
XLogP1.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate
CID 90004186
4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate
CID 162197583
(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
CID 90002320
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl (3R)-1,1-dioxo-1,2-thiazolidine-3-carboxylate
CID 11160359
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
tert-butyl 2-amino-2-cyclopropylpropanoate
CID 18379175
tert-butyl 2-methyl-2-trimethylsilylpropanoate
CID 23650779
tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate
CID 172893868
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 155905095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate (CID 118424046) is tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate is CC(C)(C)OC(=O)C(F)(F)C(F)(F)C(=O)C1CCOS1(=O)=O.
What is the InChIKey of tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The InChIKey is LMRJVFYNBZVTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4O6S/c1-9(2,3)21-8(17)11(14,15)10(12,13)7(16)6-4-5-20-22(6,18)19/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate?
tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate has a molecular weight of 350.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate is sourced from PubChem (CID 118424046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).