3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H8F3NO7S — CID 141382923

IUPAC3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO7S/c10-9(11,12)21(17,18)20-13-7(14)5-3-1-2-4(19-3)6(5)8(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKeyQZUGRSZJCOQTFZ-UHFFFAOYSA-N
MW331.22 g/mol
LogP-0.46
Rot. Bonds4

About 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 141382923) has the molecular formula C9H8F3NO7S and a molecular weight of 331.22 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID141382923
Molecular FormulaC9H8F3NO7S
Molecular Weight331.22 g/mol
Exact Mass331.00
IUPAC Name3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO7S/c10-9(11,12)21(17,18)20-13-7(14)5-3-1-2-4(19-3)6(5)8(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKeyQZUGRSZJCOQTFZ-UHFFFAOYSA-N
XLogP-0.46
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 141382923) is 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)NOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QZUGRSZJCOQTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO7S/c10-9(11,12)21(17,18)20-13-7(14)5-3-1-2-4(19-3)6(5)8(15)16/h1-6H,(H,13,14)(H,15,16).
What are the key properties of 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 331.22 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxycarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 141382923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).