Benzoic acid, m-nitrodithio-, ethyl ester
TL;DR: Benzoic acid, m-nitrodithio-, ethyl ester (CAS 27249-74-7) is a chemical compound with molecular formula C9H9NO2S2 and molecular weight 227.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-nitrobenzenecarbodithioate
Also Known As: ethyl 3-nitrobenzodithioate, 3-Nitrodithiobenzoicacidethylester, Ethyl 3-nitrobenzenecarbodithioate, Benzoic acid, m-nitrodithio-, ethyl ester, Ethyl 3-nitrobenzenecarbodithioate #
| Molecular Formula | C9H9NO2S2 |
|---|---|
| Molecular Weight | 227.01 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 227.00748 |
| Heavy Atoms | 14 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 27249-74-7 |
|---|---|
| SMILES | CCSC(=S)C1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | FJJZMEAHCFNGNY-UHFFFAOYSA-N |
Product Overview
Benzoic acid, m-nitrodithio-, ethyl ester (CAS 27249-74-7), with molecular formula C9H9NO2S2 and molecular weight 227.01 g/mol. IUPAC: ethyl 3-nitrobenzenecarbodithioate.
Chemical Property Profile of Benzoic acid, m-nitrodithio-, ethyl ester
Property Insights of Benzoic acid, m-nitrodithio-, ethyl ester
The XLogP value of 3.1 indicates that Benzoic acid, m-nitrodithio-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, m-nitrodithio-, ethyl ester. Following Lipinski's Rule of Five, Benzoic acid, m-nitrodithio-, ethyl ester 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 Benzoic acid, m-nitrodithio-, ethyl ester?
The CAS number of Benzoic acid, m-nitrodithio-, ethyl ester is 27249-74-7.
What is the molecular formula of Benzoic acid, m-nitrodithio-, ethyl ester?
The molecular formula of Benzoic acid, m-nitrodithio-, ethyl ester is C9H9NO2S2.
What is the molecular weight of Benzoic acid, m-nitrodithio-, ethyl ester?
The molecular weight of Benzoic acid, m-nitrodithio-, ethyl ester is 227.01 g/mol.
Where can I buy Benzoic acid, m-nitrodithio-, ethyl ester?
You can request a quote for Benzoic acid, m-nitrodithio-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, m-nitrodithio-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, m-nitrodithio-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.