Ethyl 4-methylbenzene-1-sulfinate
TL;DR: Ethyl 4-methylbenzene-1-sulfinate (CAS 1858-86-2) is a chemical compound with molecular formula C9H12O2S and molecular weight 184.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-methylbenzenesulfinate
Also Known As: ethyl 4-methylbenzenesulfinate, Ethyl 4-methylbenzene-1-sulfinate, p-Toluol-sulfinsaure-athylester, p-Toluenesulfinic acid ethyl ester, 4-methyl-benzenesulfinic acid ethyl ester
| Molecular Formula | C9H12O2S |
|---|---|
| Molecular Weight | 184.06 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 45.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 184.0558 |
| Heavy Atoms | 12 |
| Complexity | 151.0 |
Chemical Identifiers
| CAS Number | 1858-86-2 |
|---|---|
| SMILES | CCOS(=O)C1=CC=C(C=C1)C |
| InChIKey | HTSCTBSPMLCBLT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-methylbenzene-1-sulfinate (CAS 1858-86-2), with molecular formula C9H12O2S and molecular weight 184.06 g/mol. IUPAC: ethyl 4-methylbenzenesulfinate.
Chemical Property Profile of Ethyl 4-methylbenzene-1-sulfinate
Property Insights of Ethyl 4-methylbenzene-1-sulfinate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-methylbenzene-1-sulfinate. With a topological polar surface area (TPSA) of 45.5 Ų, Ethyl 4-methylbenzene-1-sulfinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-methylbenzene-1-sulfinate 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 Ethyl 4-methylbenzene-1-sulfinate?
The CAS number of Ethyl 4-methylbenzene-1-sulfinate is 1858-86-2.
What is the molecular formula of Ethyl 4-methylbenzene-1-sulfinate?
The molecular formula of Ethyl 4-methylbenzene-1-sulfinate is C9H12O2S.
What is the molecular weight of Ethyl 4-methylbenzene-1-sulfinate?
The molecular weight of Ethyl 4-methylbenzene-1-sulfinate is 184.06 g/mol.
Where can I buy Ethyl 4-methylbenzene-1-sulfinate?
You can request a quote for Ethyl 4-methylbenzene-1-sulfinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-methylbenzene-1-sulfinate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-methylbenzene-1-sulfinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.