Phenylthioacetic acid, 4-nitrophenyl ester
TL;DR: Phenylthioacetic acid, 4-nitrophenyl ester (CAS 62171-63-5) is a chemical compound with molecular formula C14H11NO4S and molecular weight 289.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl) 2-phenylsulfanylacetate
Also Known As: Phenylthioacetic acid, 4-nitrophenyl ester, (4-nitrophenyl) 2-phenylsulfanylacetate, 4-Nitrophenyl (phenylsulfanyl)acetate, (Phenylthio)acetic acid 4-nitrophenyl ester, J1.041.453I
| Molecular Formula | C14H11NO4S |
|---|---|
| Molecular Weight | 289.04 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 97.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 289.0409 |
| Heavy Atoms | 20 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 62171-63-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)SCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | BMVZFCUYQCRMRJ-UHFFFAOYSA-N |
Product Overview
Phenylthioacetic acid, 4-nitrophenyl ester (CAS 62171-63-5), with molecular formula C14H11NO4S and molecular weight 289.04 g/mol. IUPAC: (4-nitrophenyl) 2-phenylsulfanylacetate.
Chemical Property Profile of Phenylthioacetic acid, 4-nitrophenyl ester
Property Insights of Phenylthioacetic acid, 4-nitrophenyl ester
The XLogP value of 3.7 indicates that Phenylthioacetic acid, 4-nitrophenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Phenylthioacetic acid, 4-nitrophenyl ester. Following Lipinski's Rule of Five, Phenylthioacetic acid, 4-nitrophenyl 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 Phenylthioacetic acid, 4-nitrophenyl ester?
The CAS number of Phenylthioacetic acid, 4-nitrophenyl ester is 62171-63-5.
What is the molecular formula of Phenylthioacetic acid, 4-nitrophenyl ester?
The molecular formula of Phenylthioacetic acid, 4-nitrophenyl ester is C14H11NO4S.
What is the molecular weight of Phenylthioacetic acid, 4-nitrophenyl ester?
The molecular weight of Phenylthioacetic acid, 4-nitrophenyl ester is 289.04 g/mol.
Where can I buy Phenylthioacetic acid, 4-nitrophenyl ester?
You can request a quote for Phenylthioacetic acid, 4-nitrophenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenylthioacetic acid, 4-nitrophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Phenylthioacetic acid, 4-nitrophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.