Thymol blue
TL;DR: Thymol blue (CAS 857495-10-4) 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.
2-[(Z)-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Also Known As: Thymol blue, F0345-3951, (Z)-2-((4-hydroxy-5-isopropyl-2-methylphenyl)(5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl)benzenesulfonic acid, 2-{[4-hydroxy-2-methyl-5-(methylethyl)phenyl][2-methyl-5-(methylethyl)-4-oxocy clohexa-2,5-dienylidene]methyl}benzenesulfonic acid, 2-[(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)(5-ISOPROPYL-2-METHYL-4-OXO-2,5-CYCLOHEXADIENYLIDEN)METHYL]-1-BENZENESULFONIC ACID
| Molecular Formula | C27H30O5S |
|---|---|
| Molecular Weight | 466.18 g/mol |
| LogP | 5.98402 |
| Topological Polar Surface Area | 91.67 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 466.1814 |
| Heavy Atoms | 33 |
| Complexity | 1322.2755 |
Chemical Identifiers
| CAS Number | 857495-10-4 |
|---|---|
| SMILES | CC1=CC(=C(C=C1/C(=C/2\C=C(C(=O)C=C2C)C(C)C)/C3=CC=CC=C3S(=O)(=O)O)C(C)C)O |
Product Overview
Thymol blue (CAS 857495-10-4), with molecular formula C27H30O5S and molecular weight 466.18 g/mol. IUPAC: 2-[(Z)-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.
Chemical Property Profile of Thymol blue
Property Insights of Thymol blue
The XLogP value of 5.98402 indicates that Thymol blue is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.67 Ų falls within the moderate polarity range, balancing permeability and solubility for Thymol blue. Following Lipinski's Rule of Five, Thymol blue has 2 hydrogen bond donor(s) and 4 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?
The CAS number of Thymol blue is 857495-10-4.
What is the molecular formula of Thymol blue?
The molecular formula of Thymol blue is C27H30O5S.
What is the molecular weight of Thymol blue?
The molecular weight of Thymol blue is 466.18 g/mol.
Where can I buy Thymol blue?
You can request a quote for Thymol blue directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thymol blue?
Yes, KEHONG BIO provides custom synthesis services for Thymol blue and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.