p-Toluenesulfonyl isocyanate
TL;DR: p-Toluenesulfonyl isocyanate (CAS 4083-64-1) is a chemical compound with molecular formula C8H7NO3S and molecular weight 197.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-N-(oxomethylidene)benzenesulfonamide
Also Known As: Tosyl isocyanate, p-Toluenesulfonyl isocyanate, p-Toluenesulphonyl isocyanate, Tosylisocyanate, PtSi
| Molecular Formula | C8H7NO3S |
|---|---|
| Molecular Weight | 197.01 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 72.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 197.01466 |
| Heavy Atoms | 13 |
| Complexity | 303.0 |
Chemical Identifiers
| CAS Number | 4083-64-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)N=C=O |
| InChIKey | VLJQDHDVZJXNQL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Toluenesulfonyl isocyanate (CAS 4083-64-1), with molecular formula C8H7NO3S and molecular weight 197.01 g/mol. IUPAC: 4-methyl-N-(oxomethylidene)benzenesulfonamide.
Chemical Property Profile of p-Toluenesulfonyl isocyanate
Property Insights of p-Toluenesulfonyl isocyanate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for p-Toluenesulfonyl isocyanate. The TPSA of 72.0 Ų falls within the moderate polarity range, balancing permeability and solubility for p-Toluenesulfonyl isocyanate. Following Lipinski's Rule of Five, p-Toluenesulfonyl isocyanate has 0 hydrogen bond donor(s) and 4 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 p-Toluenesulfonyl isocyanate?
The CAS number of p-Toluenesulfonyl isocyanate is 4083-64-1.
What is the molecular formula of p-Toluenesulfonyl isocyanate?
The molecular formula of p-Toluenesulfonyl isocyanate is C8H7NO3S.
What is the molecular weight of p-Toluenesulfonyl isocyanate?
The molecular weight of p-Toluenesulfonyl isocyanate is 197.01 g/mol.
Where can I buy p-Toluenesulfonyl isocyanate?
You can request a quote for p-Toluenesulfonyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Toluenesulfonyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for p-Toluenesulfonyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.