Thymol blue monophosphate
TL;DR: Thymol blue monophosphate (CAS 6641-74-3) is a chemical compound with molecular formula C27H31O8PS and molecular weight 546.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate
Also Known As: Thymol blue monophosphate, 4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxido-3h-2,1-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)phenyl dihydrogen phosphate, [4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1, Phenol, 4-(3-(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-3H-2,1-benzoxathiol-3-yl)-5-methyl-2-(1-methylethyl)-, 1-(dihydrogen phosphate), S,S-dioxide, [4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1On6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate
| Molecular Formula | C27H31O8PS |
|---|---|
| Molecular Weight | 546.15 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 546.1477 |
| Heavy Atoms | 37 |
| Complexity | 958.0 |
Chemical Identifiers
| CAS Number | 6641-74-3 |
|---|---|
| SMILES | CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)O)C(C)C)C(C)C)O |
| InChIKey | VCCIAAPOKIZVON-UHFFFAOYSA-N |
Product Overview
Thymol blue monophosphate (CAS 6641-74-3), with molecular formula C27H31O8PS and molecular weight 546.15 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-ylphenyl] dihydrogen phosphate.
Chemical Property Profile of Thymol blue monophosphate
Property Insights of Thymol blue monophosphate
The XLogP value of 4.9 indicates that Thymol blue monophosphate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thymol blue monophosphate. Following Lipinski's Rule of Five, Thymol blue monophosphate has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thymol blue monophosphate?
The CAS number of Thymol blue monophosphate is 6641-74-3.
What is the molecular formula of Thymol blue monophosphate?
The molecular formula of Thymol blue monophosphate is C27H31O8PS.
What is the molecular weight of Thymol blue monophosphate?
The molecular weight of Thymol blue monophosphate is 546.15 g/mol.
Where can I buy Thymol blue monophosphate?
You can request a quote for Thymol blue monophosphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thymol blue monophosphate?
Yes, KEHONG BIO provides custom synthesis services for Thymol blue monophosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.