[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate

C15H18O3S — CID 11888568

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate
SMILESO=S(=O)(OC[C@H]1C[C@@H]2C=C[C@H]1CC2)c1ccccc1
InChIInChI=1S/C15H18O3S/c16-19(17,15-4-2-1-3-5-15)18-11-14-10-12-6-8-13(14)9-7-12/h1-6,8,12-14H,7,9-11H2/t12-,13+,14-/m1/s1
InChIKeyJWBPSKRUQJWZFK-HZSPNIEDSA-N
MW278.37 g/mol
LogP2.99
Rot. Bonds4

About [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate

[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate (PubChem CID 11888568) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate
PubChem CID11888568
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate
SMILESO=S(=O)(OC[C@H]1C[C@@H]2C=C[C@H]1CC2)c1ccccc1
InChIInChI=1S/C15H18O3S/c16-19(17,15-4-2-1-3-5-15)18-11-14-10-12-6-8-13(14)9-7-12/h1-6,8,12-14H,7,9-11H2/t12-,13+,14-/m1/s1
InChIKeyJWBPSKRUQJWZFK-HZSPNIEDSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate (CID 11888568) is [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate is O=S(=O)(OC[C@H]1C[C@@H]2C=C[C@H]1CC2)c1ccccc1.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate?
The InChIKey is JWBPSKRUQJWZFK-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H18O3S/c16-19(17,15-4-2-1-3-5-15)18-11-14-10-12-6-8-13(14)9-7-12/h1-6,8,12-14H,7,9-11H2/t12-,13+,14-/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate?
[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate has a molecular weight of 278.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methyl benzenesulfonate is sourced from PubChem (CID 11888568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).