p-Methyltoluenesulfonate
TL;DR: p-Methyltoluenesulfonate (CAS 61212-57-5) is a chemical compound with molecular formula C8H9O3S- and molecular weight 185.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,5-dimethylbenzenesulfonate
Also Known As: 2,5-dimethylbenzenesulfonate, p-xylene-2-sulfonate, p-methyltoluenesulfonate, 2,5-dimethylbenzene-1-sulfonate, 2,5-Dimethylbenzene-1-sulfonate(1-)
| Molecular Formula | C8H9O3S- |
|---|---|
| Molecular Weight | 185.03 g/mol |
| LogP | 1.20754 |
| Topological Polar Surface Area | 57.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 185.02724 |
| Heavy Atoms | 12 |
| Complexity | 392.76404 |
Chemical Identifiers
| CAS Number | 61212-57-5 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)S(=O)(=O)[O-] |
Product Overview
p-Methyltoluenesulfonate (CAS 61212-57-5), with molecular formula C8H9O3S- and molecular weight 185.03 g/mol. IUPAC: 2,5-dimethylbenzenesulfonate.
Chemical Property Profile of p-Methyltoluenesulfonate
Property Insights of p-Methyltoluenesulfonate
The XLogP value of 1.20754 suggests moderate lipophilicity, balancing water solubility and membrane permeability for p-Methyltoluenesulfonate. With a topological polar surface area (TPSA) of 57.2 Ų, p-Methyltoluenesulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Methyltoluenesulfonate 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 p-Methyltoluenesulfonate?
The CAS number of p-Methyltoluenesulfonate is 61212-57-5.
What is the molecular formula of p-Methyltoluenesulfonate?
The molecular formula of p-Methyltoluenesulfonate is C8H9O3S-.
What is the molecular weight of p-Methyltoluenesulfonate?
The molecular weight of p-Methyltoluenesulfonate is 185.03 g/mol.
Where can I buy p-Methyltoluenesulfonate?
You can request a quote for p-Methyltoluenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Methyltoluenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for p-Methyltoluenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.