Pentyl toluene-4-sulphonate
TL;DR: Pentyl toluene-4-sulphonate (CAS 4450-76-4) 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.
pentyl 4-methylbenzenesulfonate
Also Known As: Pentyl 4-methylbenzenesulfonate, Pentyl toluene-4-sulphonate, pentyl p-toluenesulfonate, n-Pentyl Toluenesulfonate, p-Toluolsulfosaureamylester
| Molecular Formula | C12H18O3S |
|---|---|
| Molecular Weight | 242.10 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 242.09767 |
| Heavy Atoms | 16 |
| Complexity | 271.0 |
Chemical Identifiers
| CAS Number | 4450-76-4 |
|---|---|
| SMILES | CCCCCOS(=O)(=O)C1=CC=C(C=C1)C |
| InChIKey | KOUCTZDKTJGHSS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentyl toluene-4-sulphonate (CAS 4450-76-4), with molecular formula C12H18O3S and molecular weight 242.10 g/mol. IUPAC: pentyl 4-methylbenzenesulfonate.
Chemical Property Profile of Pentyl toluene-4-sulphonate
Property Insights of Pentyl toluene-4-sulphonate
The XLogP value of 3.2 indicates that Pentyl toluene-4-sulphonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.8 Ų, Pentyl toluene-4-sulphonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentyl toluene-4-sulphonate 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 Pentyl toluene-4-sulphonate?
The CAS number of Pentyl toluene-4-sulphonate is 4450-76-4.
What is the molecular formula of Pentyl toluene-4-sulphonate?
The molecular formula of Pentyl toluene-4-sulphonate is C12H18O3S.
What is the molecular weight of Pentyl toluene-4-sulphonate?
The molecular weight of Pentyl toluene-4-sulphonate is 242.10 g/mol.
Where can I buy Pentyl toluene-4-sulphonate?
You can request a quote for Pentyl toluene-4-sulphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentyl toluene-4-sulphonate?
Yes, KEHONG BIO provides custom synthesis services for Pentyl toluene-4-sulphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.