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

C13H12F6O7S — CID 89182117

IUPAC3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C1OC2C3CC(CC13)C2C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6O7S/c14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)9(20)25-8(5)7/h4-8H,1-3H2,(H,22,23,24)
InChIKeyAOLJWBKSGBCGDA-UHFFFAOYSA-N
MW426.29 g/mol
LogP1.48
Rot. Bonds4

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

3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 89182117) has the molecular formula C13H12F6O7S and a molecular weight of 426.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID89182117
Molecular FormulaC13H12F6O7S
Molecular Weight426.29 g/mol
Exact Mass426.02
IUPAC Name3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C1OC2C3CC(CC13)C2C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F6O7S/c14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)9(20)25-8(5)7/h4-8H,1-3H2,(H,22,23,24)
InChIKeyAOLJWBKSGBCGDA-UHFFFAOYSA-N
XLogP1.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 89182117) is 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C1OC2C3CC(CC13)C2C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is AOLJWBKSGBCGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O7S/c14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)9(20)25-8(5)7/h4-8H,1-3H2,(H,22,23,24).
What are the key properties of 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 426.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 89182117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).