2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C11H12F2O10S2 — CID 89000422

IUPAC2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1C2CC3OS(=O)(=O)C1C3C2
InChIInChI=1S/C11H12F2O10S2/c12-11(13,25(18,19)20)10(15)21-3-7(14)22-8-4-1-5-6(2-4)23-24(16,17)9(5)8/h4-6,8-9H,1-3H2,(H,18,19,20)
InChIKeyLNMFOHIKCHYBAI-UHFFFAOYSA-N
MW406.34 g/mol
LogP-0.94
Rot. Bonds5

About 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89000422) has the molecular formula C11H12F2O10S2 and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89000422
Molecular FormulaC11H12F2O10S2
Molecular Weight406.34 g/mol
Exact Mass405.98
IUPAC Name2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1C2CC3OS(=O)(=O)C1C3C2
InChIInChI=1S/C11H12F2O10S2/c12-11(13,25(18,19)20)10(15)21-3-7(14)22-8-4-1-5-6(2-4)23-24(16,17)9(5)8/h4-6,8-9H,1-3H2,(H,18,19,20)
InChIKeyLNMFOHIKCHYBAI-UHFFFAOYSA-N
XLogP-0.94
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Related Compounds

1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid
CID 89000406
1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 89007067
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
CID 89114082
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 88997909
2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88566773
2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89000367
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonic acid
CID 89000413
1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
CID 163698270
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89000422) is 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1C2CC3OS(=O)(=O)C1C3C2.
What is the InChIKey of 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is LNMFOHIKCHYBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O10S2/c12-11(13,25(18,19)20)10(15)21-3-7(14)22-8-4-1-5-6(2-4)23-24(16,17)9(5)8/h4-6,8-9H,1-3H2,(H,18,19,20).
What are the key properties of 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 406.34 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89000422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).