Xylenol Blue
TL;DR: Xylenol Blue (CAS 125-31-5) is a chemical compound with molecular formula C23H22O5S and molecular weight 410.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[3-(4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,5-dimethylphenol
Also Known As: Xylenol Blue, p-Xylenol Blue, p-Xylenolsulfonephthalein, p-Xylenolsulfonphthalein, p-Xylenesulfonephthalein
| Molecular Formula | C23H22O5S |
|---|---|
| Molecular Weight | 410.12 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 92.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 410.1188 |
| Heavy Atoms | 29 |
| Complexity | 671.0 |
Chemical Identifiers
| CAS Number | 125-31-5 |
|---|---|
| SMILES | CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C(=C4)C)O)C |
| InChIKey | MGUKYHHAGPFJMC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Xylenol Blue (CAS 125-31-5), with molecular formula C23H22O5S and molecular weight 410.12 g/mol. IUPAC: 4-[3-(4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,5-dimethylphenol.
Chemical Property Profile of Xylenol Blue
Property Insights of Xylenol Blue
The XLogP value of 4.5 indicates that Xylenol Blue is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Xylenol Blue. Following Lipinski's Rule of Five, Xylenol Blue has 2 hydrogen bond donor(s) and 5 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 Xylenol Blue?
The CAS number of Xylenol Blue is 125-31-5.
What is the molecular formula of Xylenol Blue?
The molecular formula of Xylenol Blue is C23H22O5S.
What is the molecular weight of Xylenol Blue?
The molecular weight of Xylenol Blue is 410.12 g/mol.
Where can I buy Xylenol Blue?
You can request a quote for Xylenol Blue directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Xylenol Blue?
Yes, KEHONG BIO provides custom synthesis services for Xylenol Blue and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.