2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one
TL;DR: 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one (CAS 77586-83-5) is a chemical compound with molecular formula C9H5Cl3O2S and molecular weight 281.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(trichloromethyl)-3,1-benzoxathiin-4-one
Also Known As: 2-(trichloromethyl)-3,1-benzoxathiin-4-one, NCI60_003866, 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one
| Molecular Formula | C9H5Cl3O2S |
|---|---|
| Molecular Weight | 281.91 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 281.9076 |
| Heavy Atoms | 15 |
| Complexity | 267.0 |
Chemical Identifiers
| CAS Number | 77586-83-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)OC(S2)C(Cl)(Cl)Cl |
| InChIKey | ZFQCFEFNRZUXLP-UHFFFAOYSA-N |
Product Overview
2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one (CAS 77586-83-5), with molecular formula C9H5Cl3O2S and molecular weight 281.91 g/mol. IUPAC: 2-(trichloromethyl)-3,1-benzoxathiin-4-one.
Chemical Property Profile of 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one
Property Insights of 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one
The XLogP value of 4.1 indicates that 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.6 Ų, 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one 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 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one?
The CAS number of 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one is 77586-83-5.
What is the molecular formula of 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one?
The molecular formula of 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one is C9H5Cl3O2S.
What is the molecular weight of 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one?
The molecular weight of 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one is 281.91 g/mol.
Where can I buy 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one?
You can request a quote for 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(Trichloromethyl)-2H,4H-3,1-benzoxathiin-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.