Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester
TL;DR: Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester (CAS 13306-59-7) is a chemical compound with molecular formula C4H5Cl3O2S and molecular weight 221.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-sulfanylethyl 2,2,2-trichloroacetate
Also Known As: 2-sulfanylethyl trichloroacetate, Acetic acid, trichloro-, 2-mercaptoethyl ester, 2-sulfanylethyl 2,2,2-trichloroacetate, Trichloroacetic acid 2-mercaptoethyl ester, Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester
| Molecular Formula | C4H5Cl3O2S |
|---|---|
| Molecular Weight | 221.91 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 27.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 221.90758 |
| Heavy Atoms | 10 |
| Complexity | 122.0 |
Chemical Identifiers
| CAS Number | 13306-59-7 |
|---|---|
| SMILES | C(CS)OC(=O)C(Cl)(Cl)Cl |
| InChIKey | YBDZCJFRDQTUCI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester (CAS 13306-59-7), with molecular formula C4H5Cl3O2S and molecular weight 221.91 g/mol. IUPAC: 2-sulfanylethyl 2,2,2-trichloroacetate.
Chemical Property Profile of Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester
Property Insights of Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester. With a topological polar surface area (TPSA) of 27.3 Ų, Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester has 1 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 Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester?
The CAS number of Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester is 13306-59-7.
What is the molecular formula of Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester?
The molecular formula of Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester is C4H5Cl3O2S.
What is the molecular weight of Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester?
The molecular weight of Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester is 221.91 g/mol.
Where can I buy Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester?
You can request a quote for Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, 2,2,2-trichloro-, 2-mercaptoethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.