Tert-butyl 4-methylbenzenesulfinate
TL;DR: Tert-butyl 4-methylbenzenesulfinate (CAS 23826-78-0) is a chemical compound with molecular formula C11H16O2S and molecular weight 212.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 4-methylbenzenesulfinate
Also Known As: tert-butyl 4-methylbenzenesulfinate, tert-butyl p-toluenesulfinate, tert-butyl 4-methylbenzene-1-sulfinate, 4-Methylbenzenesulfinic acid tert-butyl ester, J1.092.521E
| Molecular Formula | C11H16O2S |
|---|---|
| Molecular Weight | 212.09 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 45.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 212.0871 |
| Heavy Atoms | 14 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 23826-78-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)OC(C)(C)C |
| InChIKey | KHJIPSPSZGUPAA-UHFFFAOYSA-N |
Product Overview
Tert-butyl 4-methylbenzenesulfinate (CAS 23826-78-0), with molecular formula C11H16O2S and molecular weight 212.09 g/mol. IUPAC: tert-butyl 4-methylbenzenesulfinate.
Chemical Property Profile of Tert-butyl 4-methylbenzenesulfinate
Property Insights of Tert-butyl 4-methylbenzenesulfinate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butyl 4-methylbenzenesulfinate. With a topological polar surface area (TPSA) of 45.5 Ų, Tert-butyl 4-methylbenzenesulfinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butyl 4-methylbenzenesulfinate 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 Tert-butyl 4-methylbenzenesulfinate?
The CAS number of Tert-butyl 4-methylbenzenesulfinate is 23826-78-0.
What is the molecular formula of Tert-butyl 4-methylbenzenesulfinate?
The molecular formula of Tert-butyl 4-methylbenzenesulfinate is C11H16O2S.
What is the molecular weight of Tert-butyl 4-methylbenzenesulfinate?
The molecular weight of Tert-butyl 4-methylbenzenesulfinate is 212.09 g/mol.
Where can I buy Tert-butyl 4-methylbenzenesulfinate?
You can request a quote for Tert-butyl 4-methylbenzenesulfinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butyl 4-methylbenzenesulfinate?
Yes, KEHONG BIO provides custom synthesis services for Tert-butyl 4-methylbenzenesulfinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.