4-硝基苄硫醇S-硫酸酯
TL;DR: 4-硝基苄硫醇S-硫酸酯 (CAS 66138-16-7) is a chemical compound with molecular formula C7H7NO5S2 and molecular weight 248.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-硝基苄硫醇S-硫酸酯
1-nitro-4-(sulfosulfanylmethyl)benzene
Also Known As: Nbm-S-sulfate, 4-Nitrobenzyl mercaptan S-sulfate, 1-nitro-4-(sulfosulfanylmethyl)benzene, S-[(4-Nitrophenyl)methyl] hydrogen sulfurothioate, Thiosulfuric acid (H2S2O3), S-((4-nitrophenyl)methyl) ester
| Molecular Formula | C7H7NO5S2 |
|---|---|
| Molecular Weight | 248.98 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 134.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.97656 |
| Heavy Atoms | 15 |
| Complexity | 309.0 |
Chemical Identifiers
| CAS Number | 66138-16-7 |
|---|---|
| SMILES | C1=CC(=CC=C1CSS(=O)(=O)O)[N+](=O)[O-] |
| InChIKey | MILSHAWIUIPRBH-UHFFFAOYSA-N |
Product Overview
4-硝基苄硫醇S-硫酸酯 (CAS 66138-16-7), with molecular formula C7H7NO5S2 and molecular weight 248.98 g/mol. IUPAC: 1-nitro-4-(sulfosulfanylmethyl)benzene.
Chemical Property Profile of 4-硝基苄硫醇S-硫酸酯
Property Insights of 4-硝基苄硫醇S-硫酸酯
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-硝基苄硫醇S-硫酸酯. The TPSA of 134.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-硝基苄硫醇S-硫酸酯. Following Lipinski's Rule of Five, 4-硝基苄硫醇S-硫酸酯 has 1 hydrogen bond donor(s) and 6 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 4-硝基苄硫醇S-硫酸酯?
The CAS number of 4-硝基苄硫醇S-硫酸酯 is 66138-16-7.
What is the molecular formula of 4-硝基苄硫醇S-硫酸酯?
The molecular formula of 4-硝基苄硫醇S-硫酸酯 is C7H7NO5S2.
What is the molecular weight of 4-硝基苄硫醇S-硫酸酯?
The molecular weight of 4-硝基苄硫醇S-硫酸酯 is 248.98 g/mol.
Where can I buy 4-硝基苄硫醇S-硫酸酯?
You can request a quote for 4-硝基苄硫醇S-硫酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-硝基苄硫醇S-硫酸酯?
Yes, KEHONG BIO provides custom synthesis services for 4-硝基苄硫醇S-硫酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.