1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid

C12H12F2O9S — CID 58021654

IUPAC1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H12F2O9S/c13-12(14,24(18,19)20)11(17)21-3-7(15)22-8-4-1-5-6(2-4)10(16)23-9(5)8/h4-6,8-9H,1-3H2,(H,18,19,20)
InChIKeyWFQJXKAZYWOHHS-UHFFFAOYSA-N
MW370.28 g/mol
LogP-0.50
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid (PubChem CID 58021654) has the molecular formula C12H12F2O9S and a molecular weight of 370.28 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid
PubChem CID58021654
Molecular FormulaC12H12F2O9S
Molecular Weight370.28 g/mol
Exact Mass370.02
IUPAC Name1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H12F2O9S/c13-12(14,24(18,19)20)11(17)21-3-7(15)22-8-4-1-5-6(2-4)10(16)23-9(5)8/h4-6,8-9H,1-3H2,(H,18,19,20)
InChIKeyWFQJXKAZYWOHHS-UHFFFAOYSA-N
XLogP-0.50
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid (CID 58021654) is 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid?
The InChIKey is WFQJXKAZYWOHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O9S/c13-12(14,24(18,19)20)11(17)21-3-7(15)22-8-4-1-5-6(2-4)10(16)23-9(5)8/h4-6,8-9H,1-3H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid has a molecular weight of 370.28 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58021654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).