Benzenesulfinic acid isopropyl ester
TL;DR: Benzenesulfinic acid isopropyl ester (CAS 111698-34-1) 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.
propan-2-yl benzenesulfinate
Also Known As: Isopropyl benzenesulfinate, propan-2-yl benzenesulfinate, Isopropyl benzenesulfinate #, Benzenesulfinic acid isopropyl ester, Benzenesulfinic acid, 1-methylethyl 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 | 111698-34-1 |
|---|---|
| SMILES | CC(C)OS(=O)C1=CC=CC=C1 |
| InChIKey | MGWSCKFRSMATIK-UHFFFAOYSA-N |
Product Overview
Benzenesulfinic acid isopropyl ester (CAS 111698-34-1), with molecular formula C9H12O2S and molecular weight 184.06 g/mol. IUPAC: propan-2-yl benzenesulfinate.
Chemical Property Profile of Benzenesulfinic acid isopropyl ester
Property Insights of Benzenesulfinic acid isopropyl ester
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenesulfinic acid isopropyl ester. With a topological polar surface area (TPSA) of 45.5 Ų, Benzenesulfinic acid isopropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenesulfinic acid isopropyl ester 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 Benzenesulfinic acid isopropyl ester?
The CAS number of Benzenesulfinic acid isopropyl ester is 111698-34-1.
What is the molecular formula of Benzenesulfinic acid isopropyl ester?
The molecular formula of Benzenesulfinic acid isopropyl ester is C9H12O2S.
What is the molecular weight of Benzenesulfinic acid isopropyl ester?
The molecular weight of Benzenesulfinic acid isopropyl ester is 184.06 g/mol.
Where can I buy Benzenesulfinic acid isopropyl ester?
You can request a quote for Benzenesulfinic acid isopropyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenesulfinic acid isopropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenesulfinic acid isopropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.