2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate
TL;DR: 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate (CAS 118538-90-2) is a chemical compound with molecular formula C17H18O4S and molecular weight 318.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
Also Known As: BAS 01280711, 2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate, (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate, Toluene-4-sulfonic acid 2,4,6-trimethyl-7-oxo-cyclohepta-1,3,5-trienyl ester
| Molecular Formula | C17H18O4S |
|---|---|
| Molecular Weight | 318.09 g/mol |
| LogP | 3.04818 |
| Topological Polar Surface Area | 60.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 318.0926 |
| Heavy Atoms | 22 |
| Complexity | 866.2505 |
Chemical Identifiers
| CAS Number | 118538-90-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C(C2=O)C)C)C |
Product Overview
2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate (CAS 118538-90-2), with molecular formula C17H18O4S and molecular weight 318.09 g/mol. IUPAC: (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.
Chemical Property Profile of 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate
Property Insights of 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate
The XLogP value of 3.04818 indicates that 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate. Following Lipinski's Rule of Five, 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate has 0 hydrogen bond donor(s) and 4 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 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate?
The CAS number of 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate is 118538-90-2.
What is the molecular formula of 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate?
The molecular formula of 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate is C17H18O4S.
What is the molecular weight of 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate?
The molecular weight of 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate is 318.09 g/mol.
Where can I buy 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate?
You can request a quote for 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.