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

C13H12F4O9S — CID 88566766

IUPAC1,1,1,2-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
SMILESO=C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H12F4O9S/c14-12(13(15,16)17,27(21,22)23)11(20)24-3-7(18)25-8-4-1-5-6(2-4)10(19)26-9(5)8/h4-6,8-9H,1-3H2,(H,21,22,23)
InChIKeyGLYJGDJCAFQBPM-UHFFFAOYSA-N
MW420.29 g/mol
LogP0.14
Rot. Bonds5

About 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

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 (PubChem CID 88566766) has the molecular formula C13H12F4O9S and a molecular weight of 420.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,2-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
PubChem CID88566766
Molecular FormulaC13H12F4O9S
Molecular Weight420.29 g/mol
Exact Mass420.01
IUPAC Name1,1,1,2-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
SMILESO=C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H12F4O9S/c14-12(13(15,16)17,27(21,22)23)11(20)24-3-7(18)25-8-4-1-5-6(2-4)10(19)26-9(5)8/h4-6,8-9H,1-3H2,(H,21,22,23)
InChIKeyGLYJGDJCAFQBPM-UHFFFAOYSA-N
XLogP0.14
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 50.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 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?
The InChIKey is GLYJGDJCAFQBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O9S/c14-12(13(15,16)17,27(21,22)23)11(20)24-3-7(18)25-8-4-1-5-6(2-4)10(19)26-9(5)8/h4-6,8-9H,1-3H2,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 420.29 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88566766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).