2-Nitrothiobenzoic acid S-(4-methylphenyl) ester
TL;DR: 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester (CAS 52909-88-3) 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) 2-nitrobenzenecarbothioate
Also Known As: 2-NitrothiobenzoicacidS- ester, 4-methylphenylthio 2-nitrophenyl ketone, 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester, S-(4-methylphenyl) 2-nitrobenzenecarbothioate, [(4-METHYLPHENYL)SULFANYL](2-NITROPHENYL)METHANONE
| Molecular Formula | C14H11NO3S |
|---|---|
| Molecular Weight | 273.05 g/mol |
| LogP | 3.83572 |
| Topological Polar Surface Area | 60.21 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 273.04596 |
| Heavy Atoms | 19 |
| Complexity | 622.84314 |
Chemical Identifiers
| CAS Number | 52909-88-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SC(=O)C2=CC=CC=C2[N+](=O)[O-] |
Product Overview
2-Nitrothiobenzoic acid S-(4-methylphenyl) ester (CAS 52909-88-3), with molecular formula C14H11NO3S and molecular weight 273.05 g/mol. IUPAC: S-(4-methylphenyl) 2-nitrobenzenecarbothioate.
Chemical Property Profile of 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester
Property Insights of 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester
The XLogP value of 3.83572 indicates that 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.21 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester. Following Lipinski's Rule of Five, 2-Nitrothiobenzoic acid S-(4-methylphenyl) 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 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester?
The CAS number of 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester is 52909-88-3.
What is the molecular formula of 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester?
The molecular formula of 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester is C14H11NO3S.
What is the molecular weight of 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester?
The molecular weight of 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester is 273.05 g/mol.
Where can I buy 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester?
You can request a quote for 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Nitrothiobenzoic acid S-(4-methylphenyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.