1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene

C8H9F3O2S — CID 141332244

IUPAC1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C(F)(F)F)C12C=CC(CC1)C2
InChIInChI=1S/C8H9F3O2S/c9-8(10,11)14(12,13)7-3-1-6(5-7)2-4-7/h1,3,6H,2,4-5H2
InChIKeyZZCDMUHQPLPVPR-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.03
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene

1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 141332244) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene
PubChem CID141332244
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C(F)(F)F)C12C=CC(CC1)C2
InChIInChI=1S/C8H9F3O2S/c9-8(10,11)14(12,13)7-3-1-6(5-7)2-4-7/h1,3,6H,2,4-5H2
InChIKeyZZCDMUHQPLPVPR-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene (CID 141332244) is 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene is O=S(=O)(C(F)(F)F)C12C=CC(CC1)C2.
What is the InChIKey of 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is ZZCDMUHQPLPVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c9-8(10,11)14(12,13)7-3-1-6(5-7)2-4-7/h1,3,6H,2,4-5H2.
What are the key properties of 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene?
1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 226.22 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 141332244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).