3L-582S
TL;DR: 3L-582S (CAS 478031-59-3) is a chemical compound with molecular formula C20H18N2O4S2 and molecular weight 414.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[6-(methylsulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylbenzoate
Also Known As: 3L-582S, Methyl 2-((6-((methylsulfonyl)methyl)-2-phenyl-4-pyrimidinyl)sulfanyl)benzenecarboxylate, methyl 2-[6-(methylsulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylbenzoate, methyl 2-{[6-(methanesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanyl}benzoate, Methyl 2-[6-(methylsulfonylmethyl)-2-phenyl-pyrimidin-4-yl]sulfanylbenzoate
| Molecular Formula | C20H18N2O4S2 |
|---|---|
| Molecular Weight | 414.07 g/mol |
| LogP | 3.626 |
| Topological Polar Surface Area | 86.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 414.0708 |
| Heavy Atoms | 28 |
| Complexity | 1100.1984 |
Chemical Identifiers
| CAS Number | 478031-59-3 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1SC2=NC(=NC(=C2)CS(=O)(=O)C)C3=CC=CC=C3 |
Product Overview
3L-582S (CAS 478031-59-3), with molecular formula C20H18N2O4S2 and molecular weight 414.07 g/mol. IUPAC: methyl 2-[6-(methylsulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylbenzoate.
Chemical Property Profile of 3L-582S
Property Insights of 3L-582S
The XLogP value of 3.626 indicates that 3L-582S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.22 Ų falls within the moderate polarity range, balancing permeability and solubility for 3L-582S. Following Lipinski's Rule of Five, 3L-582S has 0 hydrogen bond donor(s) and 7 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 3L-582S?
The CAS number of 3L-582S is 478031-59-3.
What is the molecular formula of 3L-582S?
The molecular formula of 3L-582S is C20H18N2O4S2.
What is the molecular weight of 3L-582S?
The molecular weight of 3L-582S is 414.07 g/mol.
Where can I buy 3L-582S?
You can request a quote for 3L-582S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3L-582S?
Yes, KEHONG BIO provides custom synthesis services for 3L-582S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.