8-(3-Sulfophenyl)theophylline
TL;DR: 8-(3-Sulfophenyl)theophylline (CAS 129107-78-4) is a chemical compound with molecular formula C13H12N4O5S and molecular weight 336.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
Also Known As: 8-(3-Sulfophenyl)theophylline, 8-m-sulfophenyltheophylline, 8-(m-Sulfophenyl)theophylline, 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid, 3-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid
| Molecular Formula | C13H12N4O5S |
|---|---|
| Molecular Weight | 336.05 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 132.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 336.05283 |
| Heavy Atoms | 23 |
| Complexity | 618.0 |
Chemical Identifiers
| CAS Number | 129107-78-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC(=CC=C3)S(=O)(=O)O |
| InChIKey | MIVGQTOECBUWKZ-UHFFFAOYSA-N |
Product Overview
8-(3-Sulfophenyl)theophylline (CAS 129107-78-4), with molecular formula C13H12N4O5S and molecular weight 336.05 g/mol. IUPAC: 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid.
Chemical Property Profile of 8-(3-Sulfophenyl)theophylline
Property Insights of 8-(3-Sulfophenyl)theophylline
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(3-Sulfophenyl)theophylline. The TPSA of 132.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(3-Sulfophenyl)theophylline. Following Lipinski's Rule of Five, 8-(3-Sulfophenyl)theophylline has 2 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 8-(3-Sulfophenyl)theophylline?
The CAS number of 8-(3-Sulfophenyl)theophylline is 129107-78-4.
What is the molecular formula of 8-(3-Sulfophenyl)theophylline?
The molecular formula of 8-(3-Sulfophenyl)theophylline is C13H12N4O5S.
What is the molecular weight of 8-(3-Sulfophenyl)theophylline?
The molecular weight of 8-(3-Sulfophenyl)theophylline is 336.05 g/mol.
Where can I buy 8-(3-Sulfophenyl)theophylline?
You can request a quote for 8-(3-Sulfophenyl)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(3-Sulfophenyl)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(3-Sulfophenyl)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.