1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate

C16H20O3S — CID 2802952

IUPAC1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23C=CC(CC2)CC3)cc1
InChIInChI=1S/C16H20O3S/c1-13-2-4-15(5-3-13)20(17,18)19-12-16-9-6-14(7-10-16)8-11-16/h2-6,9,14H,7-8,10-12H2,1H3
InChIKeyKQLLAMJUDQRXCG-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.45
Rot. Bonds4

About 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate

1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate (PubChem CID 2802952) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate
PubChem CID2802952
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23C=CC(CC2)CC3)cc1
InChIInChI=1S/C16H20O3S/c1-13-2-4-15(5-3-13)20(17,18)19-12-16-9-6-14(7-10-16)8-11-16/h2-6,9,14H,7-8,10-12H2,1H3
InChIKeyKQLLAMJUDQRXCG-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.45
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 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate (CID 2802952) is 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23C=CC(CC2)CC3)cc1.
What is the InChIKey of 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate?
The InChIKey is KQLLAMJUDQRXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-13-2-4-15(5-3-13)20(17,18)19-12-16-9-6-14(7-10-16)8-11-16/h2-6,9,14H,7-8,10-12H2,1H3.
What are the key properties of 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate?
1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate has a molecular weight of 292.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2802952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).