1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole
TL;DR: 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole (CAS 86688-97-3) is a chemical compound with molecular formula C13H13NO4S and molecular weight 279.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[1-(benzenesulfonyl)pyrrol-3-yl]acetate
Also Known As: 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole, (1-benzenesulfonyl-1H-pyrrol-3-yl)-acetic acid methyl ester, Methyl 1-(phenylsulfonyl)-1H-pyrrole-3-acetate, methyl 2-[1-(benzenesulfonyl)pyrrol-3-yl]acetate, Methyl [1-(benzenesulfonyl)-1H-pyrrol-3-yl]acetate
| Molecular Formula | C13H13NO4S |
|---|---|
| Molecular Weight | 279.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 73.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 279.05652 |
| Heavy Atoms | 19 |
| Complexity | 409.0 |
Chemical Identifiers
| CAS Number | 86688-97-3 |
|---|---|
| SMILES | COC(=O)CC1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2 |
| InChIKey | YWWQOPBETNBRBV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole (CAS 86688-97-3), with molecular formula C13H13NO4S and molecular weight 279.06 g/mol. IUPAC: methyl 2-[1-(benzenesulfonyl)pyrrol-3-yl]acetate.
Chemical Property Profile of 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole
Property Insights of 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole. The TPSA of 73.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole. Following Lipinski's Rule of Five, 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole has 0 hydrogen bond donor(s) and 4 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 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole?
The CAS number of 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole is 86688-97-3.
What is the molecular formula of 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole?
The molecular formula of 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole is C13H13NO4S.
What is the molecular weight of 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole?
The molecular weight of 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole is 279.06 g/mol.
Where can I buy 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole?
You can request a quote for 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole?
Yes, KEHONG BIO provides custom synthesis services for 1-(Phenylsulfonyl)-3-(carbomethoxymethyl)pyrrole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.