3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H10F3NO5S — CID 155170720

IUPAC3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c11-10(12,13)20(18,19)14-8(15)6-4-1-2-5(3-4)7(6)9(16)17/h1-2,4-7H,3H2,(H,14,15)(H,16,17)
InChIKeyHZNBEWZNFXMPSU-UHFFFAOYSA-N
MW313.25 g/mol
LogP0.48
Rot. Bonds3

About 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 155170720) has the molecular formula C10H10F3NO5S and a molecular weight of 313.25 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID155170720
Molecular FormulaC10H10F3NO5S
Molecular Weight313.25 g/mol
Exact Mass313.02
IUPAC Name3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c11-10(12,13)20(18,19)14-8(15)6-4-1-2-5(3-4)7(6)9(16)17/h1-2,4-7H,3H2,(H,14,15)(H,16,17)
InChIKeyHZNBEWZNFXMPSU-UHFFFAOYSA-N
XLogP0.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 155170720) is 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HZNBEWZNFXMPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S/c11-10(12,13)20(18,19)14-8(15)6-4-1-2-5(3-4)7(6)9(16)17/h1-2,4-7H,3H2,(H,14,15)(H,16,17).
What are the key properties of 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 313.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 155170720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).