2-Pentanol, 2-(4-methylbenzenesulfonate)
TL;DR: 2-Pentanol, 2-(4-methylbenzenesulfonate) (CAS 3813-69-2) is a chemical compound with molecular formula C12H18O3S and molecular weight 242.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentan-2-yl 4-methylbenzenesulfonate
Also Known As: 2-Pentyl tosylate, 2-Pentyl p-toluenesulfonate, 1-Methylbutyl tosylate, methylbutanol tosylate, 2-Pentanol, p-toluenesulfonate
| Molecular Formula | C12H18O3S |
|---|---|
| Molecular Weight | 242.10 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 242.09767 |
| Heavy Atoms | 16 |
| Complexity | 284.0 |
Chemical Identifiers
| CAS Number | 3813-69-2 |
|---|---|
| SMILES | CCCC(C)OS(=O)(=O)C1=CC=C(C=C1)C |
| InChIKey | HQSHAZLGVDYADJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Pentanol, 2-(4-methylbenzenesulfonate) (CAS 3813-69-2), with molecular formula C12H18O3S and molecular weight 242.10 g/mol. IUPAC: pentan-2-yl 4-methylbenzenesulfonate.
Chemical Property Profile of 2-Pentanol, 2-(4-methylbenzenesulfonate)
Property Insights of 2-Pentanol, 2-(4-methylbenzenesulfonate)
The XLogP value of 3.3 indicates that 2-Pentanol, 2-(4-methylbenzenesulfonate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.8 Ų, 2-Pentanol, 2-(4-methylbenzenesulfonate) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Pentanol, 2-(4-methylbenzenesulfonate) 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 2-Pentanol, 2-(4-methylbenzenesulfonate)?
The CAS number of 2-Pentanol, 2-(4-methylbenzenesulfonate) is 3813-69-2.
What is the molecular formula of 2-Pentanol, 2-(4-methylbenzenesulfonate)?
The molecular formula of 2-Pentanol, 2-(4-methylbenzenesulfonate) is C12H18O3S.
What is the molecular weight of 2-Pentanol, 2-(4-methylbenzenesulfonate)?
The molecular weight of 2-Pentanol, 2-(4-methylbenzenesulfonate) is 242.10 g/mol.
Where can I buy 2-Pentanol, 2-(4-methylbenzenesulfonate)?
You can request a quote for 2-Pentanol, 2-(4-methylbenzenesulfonate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Pentanol, 2-(4-methylbenzenesulfonate)?
Yes, KEHONG BIO provides custom synthesis services for 2-Pentanol, 2-(4-methylbenzenesulfonate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.