2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C7H8F2O8S2 — CID 88578045

IUPAC2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1OC2CC1CS2(=O)=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H8F2O8S2/c8-7(9,19(13,14)15)6(10)17-5-3-1-4(16-5)18(11,12)2-3/h3-5H,1-2H2,(H,13,14,15)
InChIKeyHHPSFMHHBYZDCA-UHFFFAOYSA-N
MW322.26 g/mol
LogP-0.87
Rot. Bonds3

About 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88578045) has the molecular formula C7H8F2O8S2 and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88578045
Molecular FormulaC7H8F2O8S2
Molecular Weight322.26 g/mol
Exact Mass321.96
IUPAC Name2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1OC2CC1CS2(=O)=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H8F2O8S2/c8-7(9,19(13,14)15)6(10)17-5-3-1-4(16-5)18(11,12)2-3/h3-5H,1-2H2,(H,13,14,15)
InChIKeyHHPSFMHHBYZDCA-UHFFFAOYSA-N
XLogP-0.87
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
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
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
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
CID 89393960
1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid
CID 147186054
1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid
CID 147627171
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88578045) is 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OC1OC2CC1CS2(=O)=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is HHPSFMHHBYZDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O8S2/c8-7(9,19(13,14)15)6(10)17-5-3-1-4(16-5)18(11,12)2-3/h3-5H,1-2H2,(H,13,14,15).
What are the key properties of 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 322.26 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dioxo-2-oxa-6λ6-thiabicyclo[2.2.1]heptan-3-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88578045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).