2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C16H15F3O3S — CID 102390275

IUPAC2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F3O3S/c17-16(18,19)15-11-7-6-10(8-11)14(15)13(20)9-23(21,22)12-4-2-1-3-5-12/h1-7,10-11,14-15H,8-9H2/t10-,11+,14+,15-/m1/s1
InChIKeyYSSDPLHXOYFCCO-FDRIWYBQSA-N
MW344.35 g/mol
LogP3.03
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 102390275) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID102390275
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F3O3S/c17-16(18,19)15-11-7-6-10(8-11)14(15)13(20)9-23(21,22)12-4-2-1-3-5-12/h1-7,10-11,14-15H,8-9H2/t10-,11+,14+,15-/m1/s1
InChIKeyYSSDPLHXOYFCCO-FDRIWYBQSA-N
XLogP3.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.03
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 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 102390275) is 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is O=C(CS(=O)(=O)c1ccccc1)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is YSSDPLHXOYFCCO-FDRIWYBQSA-N. The full InChI is InChI=1S/C16H15F3O3S/c17-16(18,19)15-11-7-6-10(8-11)14(15)13(20)9-23(21,22)12-4-2-1-3-5-12/h1-7,10-11,14-15H,8-9H2/t10-,11+,14+,15-/m1/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 344.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(1S,2R,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 102390275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).