1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)
TL;DR: 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) (CAS 68938-62-5) is a chemical compound with molecular formula C16H18O5S and molecular weight 322.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-hydroxy-3-phenoxypropyl) 4-methylbenzenesulfonate
Also Known As: 2-Hydroxy-3-phenoxypropyl p-toluenesulphonate, 2-hydroxy-3-phenoxypropylp-toluenesulphonate, 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate), 2-hydroxy-3-phenoxypropyl 4-methylbenzenesulfonate, 4-Methylbenzenesulfonic acid, 3-phenoxypropyleneglycol ester
| Molecular Formula | C16H18O5S |
|---|---|
| Molecular Weight | 322.09 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 81.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 322.0875 |
| Heavy Atoms | 22 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 68938-62-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCC(COC2=CC=CC=C2)O |
| InChIKey | ZJLFIBYTDJXIKP-UHFFFAOYSA-N |
Product Overview
1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) (CAS 68938-62-5), with molecular formula C16H18O5S and molecular weight 322.09 g/mol. IUPAC: (2-hydroxy-3-phenoxypropyl) 4-methylbenzenesulfonate.
Chemical Property Profile of 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)
Property Insights of 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate). The TPSA of 81.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate). Following Lipinski's Rule of Five, 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) has 1 hydrogen bond donor(s) and 5 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 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)?
The CAS number of 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) is 68938-62-5.
What is the molecular formula of 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)?
The molecular formula of 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) is C16H18O5S.
What is the molecular weight of 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)?
The molecular weight of 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) is 322.09 g/mol.
Where can I buy 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)?
You can request a quote for 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.