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Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate
TL;DR: Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate (CAS 2346-07-8) is a chemical compound with molecular formula C16H22O3S and molecular weight 294.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bicyclo[2.2.2]octanylmethyl 4-methylbenzenesulfonate
Also Known As: Maybridge1_005504, DivK1c_001792, bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate, CDS1_000752, 1-bicyclo[2.2.2]octanylmethyl 4-methylbenzenesulfonate
| Molecular Formula | C16H22O3S |
|---|---|
| Molecular Weight | 294.13 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 294.12897 |
| Heavy Atoms | 20 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 2346-07-8 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCC23CCC(CC2)CC3 |
| InChIKey | JLNJPLJDELGGKP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate (CAS 2346-07-8), with molecular formula C16H22O3S and molecular weight 294.13 g/mol. IUPAC: 1-bicyclo[2.2.2]octanylmethyl 4-methylbenzenesulfonate.
Chemical Property Profile of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate
Property Insights of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate
The XLogP value of 4.1 indicates that Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.8 Ų, Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate?
The CAS number of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate is 2346-07-8.
What is the molecular formula of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate?
The molecular formula of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate is C16H22O3S.
What is the molecular weight of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate?
The molecular weight of Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate is 294.13 g/mol.
Where can I buy Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate?
You can request a quote for Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate?
Yes, KEHONG BIO provides custom synthesis services for Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.