1P-691S
TL;DR: 1P-691S (CAS 477869-72-0) is a chemical compound with molecular formula C22H19NO4S2 and molecular weight 425.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylsulfanyl]benzoate
Also Known As: 1P-691S, methyl 2-({4-[(4-methylphenyl)sulfanyl]-3-nitrobenzyl}sulfanyl)benzenecarboxylate, methyl 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylsulfanyl]benzoate, methyl 2-[({4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}methyl)sulfanyl]benzoate, Methyl 2-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methylsulfanyl]benzoate
| Molecular Formula | C22H19NO4S2 |
|---|---|
| Molecular Weight | 425.08 g/mol |
| LogP | 6.13332 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 425.07556 |
| Heavy Atoms | 29 |
| Complexity | 1035.2372 |
Chemical Identifiers
| CAS Number | 477869-72-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SC2=C(C=C(C=C2)CSC3=CC=CC=C3C(=O)OC)[N+](=O)[O-] |
Product Overview
1P-691S (CAS 477869-72-0), with molecular formula C22H19NO4S2 and molecular weight 425.08 g/mol. IUPAC: methyl 2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylsulfanyl]benzoate.
Chemical Property Profile of 1P-691S
Property Insights of 1P-691S
The XLogP value of 6.13332 indicates that 1P-691S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 1P-691S. Following Lipinski's Rule of Five, 1P-691S has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1P-691S?
The CAS number of 1P-691S is 477869-72-0.
What is the molecular formula of 1P-691S?
The molecular formula of 1P-691S is C22H19NO4S2.
What is the molecular weight of 1P-691S?
The molecular weight of 1P-691S is 425.08 g/mol.
Where can I buy 1P-691S?
You can request a quote for 1P-691S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1P-691S?
Yes, KEHONG BIO provides custom synthesis services for 1P-691S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.