Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester
TL;DR: Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester (CAS 17046-97-8) is a chemical compound with molecular formula C13H11NO4S2 and molecular weight 309.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-4-(4-nitrophenyl)sulfanylsulfonylbenzene
Also Known As: S-(p-Nitrophenyl) p-toluenethiosulfonate, J1.379.991A, Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester, 1-methyl-4-(4-nitrophenyl)sulfanylsulfonylbenzene, p-Toluenethiosulfonic acid S-(p-nitrophenyl) ester
| Molecular Formula | C13H11NO4S2 |
|---|---|
| Molecular Weight | 309.01 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 114.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 309.01294 |
| Heavy Atoms | 20 |
| Complexity | 424.0 |
Chemical Identifiers
| CAS Number | 17046-97-8 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)SC2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | XLTUAAUTJGKTSC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester (CAS 17046-97-8), with molecular formula C13H11NO4S2 and molecular weight 309.01 g/mol. IUPAC: 1-methyl-4-(4-nitrophenyl)sulfanylsulfonylbenzene.
Chemical Property Profile of Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester
Property Insights of Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester
The XLogP value of 3.3 indicates that Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 114.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester. Following Lipinski's Rule of Five, Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester has 0 hydrogen bond donor(s) and 5 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 Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester?
The CAS number of Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester is 17046-97-8.
What is the molecular formula of Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester?
The molecular formula of Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester is C13H11NO4S2.
What is the molecular weight of Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester?
The molecular weight of Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester is 309.01 g/mol.
Where can I buy Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester?
You can request a quote for Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Toluene-4-thiosulfonic acid, S-(4-nitro-phenyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.