1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone

C16H15F3O3S — CID 11233222

IUPAC1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone
SMILESO=C([C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1CC2)C(F)(F)F
InChIInChI=1S/C16H15F3O3S/c17-16(18,19)15(20)13-10-6-8-11(9-7-10)14(13)23(21,22)12-4-2-1-3-5-12/h1-6,8,10-11,13-14H,7,9H2/t10-,11+,13-,14-/m1/s1
InChIKeyXBLNUWSOSGOKQZ-ZMJPVWNMSA-N
MW344.35 g/mol
LogP3.17
Rot. Bonds3

About 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone

1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone (PubChem CID 11233222) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone
PubChem CID11233222
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone
SMILESO=C([C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1CC2)C(F)(F)F
InChIInChI=1S/C16H15F3O3S/c17-16(18,19)15(20)13-10-6-8-11(9-7-10)14(13)23(21,22)12-4-2-1-3-5-12/h1-6,8,10-11,13-14H,7,9H2/t10-,11+,13-,14-/m1/s1
InChIKeyXBLNUWSOSGOKQZ-ZMJPVWNMSA-N
XLogP3.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone (CID 11233222) is 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone is O=C([C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1CC2)C(F)(F)F.
What is the InChIKey of 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone?
The InChIKey is XBLNUWSOSGOKQZ-ZMJPVWNMSA-N. The full InChI is InChI=1S/C16H15F3O3S/c17-16(18,19)15(20)13-10-6-8-11(9-7-10)14(13)23(21,22)12-4-2-1-3-5-12/h1-6,8,10-11,13-14H,7,9H2/t10-,11+,13-,14-/m1/s1.
What are the key properties of 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone?
1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone has a molecular weight of 344.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11233222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).