Carboxyfenitrothion
TL;DR: Carboxyfenitrothion (CAS 54812-31-6) is a chemical compound with molecular formula C9H10NO7PS and molecular weight 306.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-dimethoxyphosphinothioyloxy-2-nitrobenzoic acid
Also Known As: Carboxyfenitrothion, Carboxysumithion, 3-Carboxyfenitrothion, Carbomethoxyfenitrothion, 5-dimethoxyphosphinothioyloxy-2-nitrobenzoic acid
| Molecular Formula | C9H10NO7PS |
|---|---|
| Molecular Weight | 306.99 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 306.99155 |
| Heavy Atoms | 19 |
| Complexity | 391.0 |
Chemical Identifiers
| CAS Number | 54812-31-6 |
|---|---|
| SMILES | COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O |
| InChIKey | VQQKSYZYVZFNSY-UHFFFAOYSA-N |
Product Overview
Carboxyfenitrothion (CAS 54812-31-6), with molecular formula C9H10NO7PS and molecular weight 306.99 g/mol. IUPAC: 5-dimethoxyphosphinothioyloxy-2-nitrobenzoic acid.
Chemical Property Profile of Carboxyfenitrothion
Property Insights of Carboxyfenitrothion
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Carboxyfenitrothion. The TPSA of 143.0 Ų indicates high polarity, suggesting Carboxyfenitrothion may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Carboxyfenitrothion has 1 hydrogen bond donor(s) and 8 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 Carboxyfenitrothion?
The CAS number of Carboxyfenitrothion is 54812-31-6.
What is the molecular formula of Carboxyfenitrothion?
The molecular formula of Carboxyfenitrothion is C9H10NO7PS.
What is the molecular weight of Carboxyfenitrothion?
The molecular weight of Carboxyfenitrothion is 306.99 g/mol.
Where can I buy Carboxyfenitrothion?
You can request a quote for Carboxyfenitrothion directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Carboxyfenitrothion?
Yes, KEHONG BIO provides custom synthesis services for Carboxyfenitrothion and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.