3-Butynyl p-toluenesulfonate
TL;DR: 3-Butynyl p-toluenesulfonate (CAS 23513-08-8) is a chemical compound with molecular formula C11H12O3S and molecular weight 224.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-3-ynyl 4-methylbenzenesulfonate
Also Known As: 3-Butynyl p-toluenesulfonate, Propargyl-Tos, 3-butynyl tosylate, but-3-ynyl 4-methylbenzenesulfonate, null
| Molecular Formula | C11H12O3S |
|---|---|
| Molecular Weight | 224.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 224.05072 |
| Heavy Atoms | 15 |
| Complexity | 323.0 |
Chemical Identifiers
| CAS Number | 23513-08-8 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCCC#C |
| InChIKey | STOASOOVVADOKH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Butynyl p-toluenesulfonate (CAS 23513-08-8), with molecular formula C11H12O3S and molecular weight 224.05 g/mol. IUPAC: but-3-ynyl 4-methylbenzenesulfonate.
Chemical Property Profile of 3-Butynyl p-toluenesulfonate
Property Insights of 3-Butynyl p-toluenesulfonate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Butynyl p-toluenesulfonate. With a topological polar surface area (TPSA) of 51.8 Ų, 3-Butynyl p-toluenesulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Butynyl 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 3-Butynyl p-toluenesulfonate?
The CAS number of 3-Butynyl p-toluenesulfonate is 23513-08-8.
What is the molecular formula of 3-Butynyl p-toluenesulfonate?
The molecular formula of 3-Butynyl p-toluenesulfonate is C11H12O3S.
What is the molecular weight of 3-Butynyl p-toluenesulfonate?
The molecular weight of 3-Butynyl p-toluenesulfonate is 224.05 g/mol.
Where can I buy 3-Butynyl p-toluenesulfonate?
You can request a quote for 3-Butynyl p-toluenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butynyl p-toluenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3-Butynyl p-toluenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.