Hexyl p-Toluenesulfonate
TL;DR: Hexyl p-Toluenesulfonate (CAS 4855-71-4) is a chemical compound with molecular formula C13H20O3S and molecular weight 256.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 4-methylbenzenesulfonate
Also Known As: Hexyl p-Toluenesulfonate, Hexyl 4-methylbenzenesulfonate, hexyl tosylate, Dabigatran impurity 95, p-Toluenesulfonic acid n-hexyl ester
| Molecular Formula | C13H20O3S |
|---|---|
| Molecular Weight | 256.11 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 256.1133 |
| Heavy Atoms | 17 |
| Complexity | 284.0 |
Chemical Identifiers
| CAS Number | 4855-71-4 |
|---|---|
| SMILES | CCCCCCOS(=O)(=O)C1=CC=C(C=C1)C |
| InChIKey | IVQOVYWBHRSGJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl p-Toluenesulfonate (CAS 4855-71-4), with molecular formula C13H20O3S and molecular weight 256.11 g/mol. IUPAC: hexyl 4-methylbenzenesulfonate.
Chemical Property Profile of Hexyl p-Toluenesulfonate
Property Insights of Hexyl p-Toluenesulfonate
The XLogP value of 3.8 indicates that Hexyl p-Toluenesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.8 Ų, Hexyl p-Toluenesulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl p-Toluenesulfonate 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 Hexyl p-Toluenesulfonate?
The CAS number of Hexyl p-Toluenesulfonate is 4855-71-4.
What is the molecular formula of Hexyl p-Toluenesulfonate?
The molecular formula of Hexyl p-Toluenesulfonate is C13H20O3S.
What is the molecular weight of Hexyl p-Toluenesulfonate?
The molecular weight of Hexyl p-Toluenesulfonate is 256.11 g/mol.
Where can I buy Hexyl p-Toluenesulfonate?
You can request a quote for Hexyl p-Toluenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl p-Toluenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl p-Toluenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.