3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid

C14H15F3O9S — CID 129061628

IUPAC3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1C2CC3C(=O)OC1C3C2)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C14H15F3O9S/c15-14(16,17)8(4-27(21,22)23)25-9(18)3-24-13(20)10-5-1-6-7(2-5)12(19)26-11(6)10/h5-8,10-11H,1-4H2,(H,21,22,23)
InChIKeyWJINGOZOTFZTTR-UHFFFAOYSA-N
MW416.33 g/mol
LogP0.09
Rot. Bonds6

About 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid (PubChem CID 129061628) has the molecular formula C14H15F3O9S and a molecular weight of 416.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
PubChem CID129061628
Molecular FormulaC14H15F3O9S
Molecular Weight416.33 g/mol
Exact Mass416.04
IUPAC Name3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1C2CC3C(=O)OC1C3C2)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C14H15F3O9S/c15-14(16,17)8(4-27(21,22)23)25-9(18)3-24-13(20)10-5-1-6-7(2-5)12(19)26-11(6)10/h5-8,10-11H,1-4H2,(H,21,22,23)
InChIKeyWJINGOZOTFZTTR-UHFFFAOYSA-N
XLogP0.09
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 50.09
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 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid (CID 129061628) is 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid is O=C(COC(=O)C1C2CC3C(=O)OC1C3C2)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
The InChIKey is WJINGOZOTFZTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O9S/c15-14(16,17)8(4-27(21,22)23)25-9(18)3-24-13(20)10-5-1-6-7(2-5)12(19)26-11(6)10/h5-8,10-11H,1-4H2,(H,21,22,23).
What are the key properties of 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid has a molecular weight of 416.33 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129061628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).