[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate

C14H16F6O6S — CID 121460789

IUPAC[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(F)(F)C(F)(F)COC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C14H16F6O6S/c1-12(15,16)11(21)25-5-14(19,20)13(17,18)4-24-9-6-2-7-8(3-6)27(22,23)26-10(7)9/h6-10H,2-5H2,1H3
InChIKeyLMBVAWSRUMKBMM-UHFFFAOYSA-N
MW426.33 g/mol
LogP1.98
Rot. Bonds7

About [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate

[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate (PubChem CID 121460789) has the molecular formula C14H16F6O6S and a molecular weight of 426.33 g/mol. Its IUPAC name is [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
PubChem CID121460789
Molecular FormulaC14H16F6O6S
Molecular Weight426.33 g/mol
Exact Mass426.06
IUPAC Name[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(F)(F)C(F)(F)COC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C14H16F6O6S/c1-12(15,16)11(21)25-5-14(19,20)13(17,18)4-24-9-6-2-7-8(3-6)27(22,23)26-10(7)9/h6-10H,2-5H2,1H3
InChIKeyLMBVAWSRUMKBMM-UHFFFAOYSA-N
XLogP1.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 51.98
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'}

Analyze [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate?
The IUPAC name of [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate (CID 121460789) is [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate.
What is the SMILES notation for [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate?
The canonical SMILES for [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(F)(F)C(F)(F)COC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate?
The InChIKey is LMBVAWSRUMKBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O6S/c1-12(15,16)11(21)25-5-14(19,20)13(17,18)4-24-9-6-2-7-8(3-6)27(22,23)26-10(7)9/h6-10H,2-5H2,1H3.
What are the key properties of [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate?
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate has a molecular weight of 426.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate is sourced from PubChem (CID 121460789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).