1-Phenylbutan-2-yl methanesulfonate
TL;DR: 1-Phenylbutan-2-yl methanesulfonate (CAS 79867-25-7) is a chemical compound with molecular formula C11H16O3S and molecular weight 228.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenylbutan-2-yl methanesulfonate
Also Known As: 1-phenylbutan-2-yl methanesulfonate, 1-Phenyl-2-butylmethanesulphonate, 1-Phenyl-2-butyl methanesulfonate, alpha-Ethylbenzeneethanol methanesulfonate, Methanesulfonic acid 1-benzylpropyl ester
| Molecular Formula | C11H16O3S |
|---|---|
| Molecular Weight | 228.08 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 228.08202 |
| Heavy Atoms | 15 |
| Complexity | 260.0 |
Chemical Identifiers
| CAS Number | 79867-25-7 |
|---|---|
| SMILES | CCC(CC1=CC=CC=C1)OS(=O)(=O)C |
| InChIKey | VUVAYDCULOJQPR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Phenylbutan-2-yl methanesulfonate (CAS 79867-25-7), with molecular formula C11H16O3S and molecular weight 228.08 g/mol. IUPAC: 1-phenylbutan-2-yl methanesulfonate.
Chemical Property Profile of 1-Phenylbutan-2-yl methanesulfonate
Property Insights of 1-Phenylbutan-2-yl methanesulfonate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Phenylbutan-2-yl methanesulfonate. With a topological polar surface area (TPSA) of 51.8 Ų, 1-Phenylbutan-2-yl methanesulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Phenylbutan-2-yl methanesulfonate 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 1-Phenylbutan-2-yl methanesulfonate?
The CAS number of 1-Phenylbutan-2-yl methanesulfonate is 79867-25-7.
What is the molecular formula of 1-Phenylbutan-2-yl methanesulfonate?
The molecular formula of 1-Phenylbutan-2-yl methanesulfonate is C11H16O3S.
What is the molecular weight of 1-Phenylbutan-2-yl methanesulfonate?
The molecular weight of 1-Phenylbutan-2-yl methanesulfonate is 228.08 g/mol.
Where can I buy 1-Phenylbutan-2-yl methanesulfonate?
You can request a quote for 1-Phenylbutan-2-yl methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Phenylbutan-2-yl methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 1-Phenylbutan-2-yl methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.