S-Trichloromethyl p-toluenethiosulfonate
TL;DR: S-Trichloromethyl p-toluenethiosulfonate (CAS 13029-18-0) is a chemical compound with molecular formula C8H7Cl3O2S2 and molecular weight 303.8953 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-methyl-4-(trichloromethylsulfanylsulfonyl)benzene
Also Known As: S-Trichloromethyl p-toluenethiosulfonate, p-Toluenesulfonic acid, thio-, S-trichloromethyl ester, S-TRICHLOROMETHYL P-TOLUENETHIOSULPHONATE, 1-methyl-4-(trichloromethylsulfanylsulfonyl)benzene, 4-11-00-00484 (Beilstein Handbook Reference)
Technical Specifications
| Molecular Formula | C8H7Cl3O2S2 |
| Molecular Weight | 303.8953 g/mol |
| XLogP | 3.9 |
| Topological Polar Surface Area (TPSA) | 67.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 303.8953 Da |
| Heavy Atoms | 15 |
| Complexity | 297.0 |
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)SC(Cl)(Cl)Cl |
| InChIKey | PAXYSKBKXXIHCR-UHFFFAOYSA-N |
Chemical Property Profile of S-Trichloromethyl p-toluenethiosulfonate
Property Insights of S-Trichloromethyl p-toluenethiosulfonate
The XLogP value of 3.9 indicates that S-Trichloromethyl p-toluenethiosulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.8 Ų falls within the moderate polarity range, balancing permeability and solubility for S-Trichloromethyl p-toluenethiosulfonate. Following Lipinski's Rule of Five, S-Trichloromethyl p-toluenethiosulfonate 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
What is the CAS number of S-Trichloromethyl p-toluenethiosulfonate?
The CAS number of S-Trichloromethyl p-toluenethiosulfonate is 13029-18-0.
What is the molecular formula of S-Trichloromethyl p-toluenethiosulfonate?
The molecular formula of S-Trichloromethyl p-toluenethiosulfonate is C8H7Cl3O2S2.
What is the molecular weight of S-Trichloromethyl p-toluenethiosulfonate?
The molecular weight of S-Trichloromethyl p-toluenethiosulfonate is 303.8953 g/mol.
Where can I buy S-Trichloromethyl p-toluenethiosulfonate?
You can request a quote for S-Trichloromethyl p-toluenethiosulfonate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for S-Trichloromethyl p-toluenethiosulfonate?
Yes, CoreyChem provides custom synthesis services for S-Trichloromethyl p-toluenethiosulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.