3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate

C19H16F3O9S- — CID 156681628

IUPAC3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C19H17F3O9S/c20-11(19(21,22)32(26,27)28)7-29-17(24)12-9-6-10-13(12)18(25)31-15(10)14(9)30-16(23)8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,26,27,28)/p-1
InChIKeyREENMYUPADHOHR-UHFFFAOYSA-M
MW477.39 g/mol
LogP1.04
Rot. Bonds7

About 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate

3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 156681628) has the molecular formula C19H16F3O9S- and a molecular weight of 477.39 g/mol. Its IUPAC name is 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate
PubChem CID156681628
Molecular FormulaC19H16F3O9S-
Molecular Weight477.39 g/mol
Exact Mass477.05
IUPAC Name3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C19H17F3O9S/c20-11(19(21,22)32(26,27)28)7-29-17(24)12-9-6-10-13(12)18(25)31-15(10)14(9)30-16(23)8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,26,27,28)/p-1
InChIKeyREENMYUPADHOHR-UHFFFAOYSA-M
XLogP1.04
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
The IUPAC name of 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate (CID 156681628) is 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
The canonical SMILES for 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
The InChIKey is REENMYUPADHOHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F3O9S/c20-11(19(21,22)32(26,27)28)7-29-17(24)12-9-6-10-13(12)18(25)31-15(10)14(9)30-16(23)8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,26,27,28)/p-1.
What are the key properties of 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 477.39 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 156681628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).