Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester
TL;DR: Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester (CAS 102585-63-7) is a chemical compound with molecular formula C18H19NO5S and molecular weight 361.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-nitroethyl] ethanethioate
Also Known As: NCI60_022139, Thioacetic acid, S-(alpha-nitromethyl-4-benzyloxy-3-methoxybenzyl) ester, Ethanethioic acid, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester, ACETIC ACID, THIO-, S-(4-(BENZYLOXY)-3-METHOXY-alpha-NITROMETHYLBENZYL) ESTER, s-{1-[4-(benzyloxy)-3-methoxyphenyl]-2-nitroethyl} ethanethioate
| Molecular Formula | C18H19NO5S |
|---|---|
| Molecular Weight | 361.10 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 361.0984 |
| Heavy Atoms | 25 |
| Complexity | 436.0 |
Chemical Identifiers
| CAS Number | 102585-63-7 |
|---|---|
| SMILES | CC(=O)SC(C[N+](=O)[O-])C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC |
| InChIKey | CHFGMZYYHGFBSB-UHFFFAOYSA-N |
Product Overview
Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester (CAS 102585-63-7), with molecular formula C18H19NO5S and molecular weight 361.10 g/mol. IUPAC: S-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-nitroethyl] ethanethioate.
Chemical Property Profile of Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester
Property Insights of Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester
The XLogP value of 3.2 indicates that Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester. Following Lipinski's Rule of Five, Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester has 0 hydrogen bond donor(s) and 6 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 Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester?
The CAS number of Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester is 102585-63-7.
What is the molecular formula of Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester?
The molecular formula of Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester is C18H19NO5S.
What is the molecular weight of Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester?
The molecular weight of Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester is 361.10 g/mol.
Where can I buy Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester?
You can request a quote for Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.