2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C8H8F2O9S2 — CID 88566773

IUPAC2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1C2CC3C(O2)C1OS3(=O)=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H8F2O9S2/c9-8(10,21(14,15)16)7(11)18-4-2-1-3-5(17-2)6(4)19-20(3,12)13/h2-6H,1H2,(H,14,15,16)
InChIKeyCDOFMUYVGITVNL-UHFFFAOYSA-N
MW350.27 g/mol
LogP-1.35
Rot. Bonds3

About 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88566773) has the molecular formula C8H8F2O9S2 and a molecular weight of 350.27 g/mol. Its IUPAC name is 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88566773
Molecular FormulaC8H8F2O9S2
Molecular Weight350.27 g/mol
Exact Mass349.96
IUPAC Name2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1C2CC3C(O2)C1OS3(=O)=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H8F2O9S2/c9-8(10,21(14,15)16)7(11)18-4-2-1-3-5(17-2)6(4)19-20(3,12)13/h2-6H,1H2,(H,14,15,16)
InChIKeyCDOFMUYVGITVNL-UHFFFAOYSA-N
XLogP-1.35
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 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) is 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OC1C2CC3C(O2)C1OS3(=O)=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is CDOFMUYVGITVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O9S2/c9-8(10,21(14,15)16)7(11)18-4-2-1-3-5(17-2)6(4)19-20(3,12)13/h2-6H,1H2,(H,14,15,16).
What are the key properties of 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 350.27 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88566773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).