百里酚蓝
TL;DR: 百里酚蓝 (CAS 76-61-9) is a chemical compound with molecular formula C27H30O5S and molecular weight 466.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
百里酚蓝
4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
Also Known As: Thymol blue, Thymolsulfonephthalein, Thymolsulfophthalein, Thymolsulfonphthalein, Thymosulfonphthalein
| Molecular Formula | C27H30O5S |
|---|---|
| Molecular Weight | 466.18 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 92.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 466.1814 |
| Heavy Atoms | 33 |
| Complexity | 751.0 |
| Melting Point | 223 °C |
Chemical Identifiers
| CAS Number | 76-61-9 |
|---|---|
| SMILES | CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O |
| InChIKey | PRZSXZWFJHEZBJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
百里酚蓝 (CAS 76-61-9), with molecular formula C27H30O5S and molecular weight 466.18 g/mol. IUPAC: 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol.
Chemical Property Profile of 百里酚蓝
Property Insights of 百里酚蓝
The XLogP value of 6.0 indicates that 百里酚蓝 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 百里酚蓝. Following Lipinski's Rule of Five, 百里酚蓝 has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 百里酚蓝?
The CAS number of 百里酚蓝 is 76-61-9.
What is the molecular formula of 百里酚蓝?
The molecular formula of 百里酚蓝 is C27H30O5S.
What is the molecular weight of 百里酚蓝?
The molecular weight of 百里酚蓝 is 466.18 g/mol.
Where can I buy 百里酚蓝?
You can request a quote for 百里酚蓝 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 百里酚蓝?
Yes, KEHONG BIO provides custom synthesis services for 百里酚蓝 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.