m-Nitrothiobenzoic acid S-p-tolyl ester
TL;DR: m-Nitrothiobenzoic acid S-p-tolyl ester (CAS 52909-89-4) is a chemical compound with molecular formula C14H11NO3S and molecular weight 273.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(4-methylphenyl) 3-nitrobenzenecarbothioate
Also Known As: m-Nitrothiobenzoic acid S-p-tolyl ester, 3-Nitrothiobenzoic acid S-(4-methylphenyl) ester, S-(4-Methylphenyl) 3-nitrobenzenecarbothioate, S-(4-Methylphenyl) 3-nitrobenzenecarbothioate #, [(4-methylphenyl)sulfanyl](3-nitrophenyl)methanone
| Molecular Formula | C14H11NO3S |
|---|---|
| Molecular Weight | 273.05 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 88.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 273.04596 |
| Heavy Atoms | 19 |
| Complexity | 334.0 |
Chemical Identifiers
| CAS Number | 52909-89-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SC(=O)C2=CC(=CC=C2)[N+](=O)[O-] |
| InChIKey | UCGGOBKULOTBJR-UHFFFAOYSA-N |
Product Overview
m-Nitrothiobenzoic acid S-p-tolyl ester (CAS 52909-89-4), with molecular formula C14H11NO3S and molecular weight 273.05 g/mol. IUPAC: S-(4-methylphenyl) 3-nitrobenzenecarbothioate.
Chemical Property Profile of m-Nitrothiobenzoic acid S-p-tolyl ester
Property Insights of m-Nitrothiobenzoic acid S-p-tolyl ester
The XLogP value of 4.1 indicates that m-Nitrothiobenzoic acid S-p-tolyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.2 Ų falls within the moderate polarity range, balancing permeability and solubility for m-Nitrothiobenzoic acid S-p-tolyl ester. Following Lipinski's Rule of Five, m-Nitrothiobenzoic acid S-p-tolyl 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 m-Nitrothiobenzoic acid S-p-tolyl ester?
The CAS number of m-Nitrothiobenzoic acid S-p-tolyl ester is 52909-89-4.
What is the molecular formula of m-Nitrothiobenzoic acid S-p-tolyl ester?
The molecular formula of m-Nitrothiobenzoic acid S-p-tolyl ester is C14H11NO3S.
What is the molecular weight of m-Nitrothiobenzoic acid S-p-tolyl ester?
The molecular weight of m-Nitrothiobenzoic acid S-p-tolyl ester is 273.05 g/mol.
Where can I buy m-Nitrothiobenzoic acid S-p-tolyl ester?
You can request a quote for m-Nitrothiobenzoic acid S-p-tolyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for m-Nitrothiobenzoic acid S-p-tolyl ester?
Yes, KEHONG BIO provides custom synthesis services for m-Nitrothiobenzoic acid S-p-tolyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.