3,5,5-Trimethylhexanoyloxybenzene sulfonate
TL;DR: 3,5,5-Trimethylhexanoyloxybenzene sulfonate (CAS 102568-17-2) is a chemical compound with molecular formula C15H22O5S and molecular weight 314.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3,5,5-trimethylhexanoyloxy)benzenesulfonic acid
Also Known As: 3,5,5-Thbs, 3,5,5-Trimethylhexanoyloxybenzene sulfonate, 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonic acid, 3,5,5-Trimethylhexanoyloxybenzene sulfonic acid, Hexanoic acid, 3,5,5-trimethyl-, 4-sulfophenyl ester
| Molecular Formula | C15H22O5S |
|---|---|
| Molecular Weight | 314.12 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 89.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 314.1188 |
| Heavy Atoms | 21 |
| Complexity | 436.0 |
Chemical Identifiers
| CAS Number | 102568-17-2 |
|---|---|
| SMILES | CC(CC(=O)OC1=CC=C(C=C1)S(=O)(=O)O)CC(C)(C)C |
| InChIKey | YIMYUGFRPUNGOM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,5,5-Trimethylhexanoyloxybenzene sulfonate (CAS 102568-17-2), with molecular formula C15H22O5S and molecular weight 314.12 g/mol. IUPAC: 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonic acid.
Chemical Property Profile of 3,5,5-Trimethylhexanoyloxybenzene sulfonate
Property Insights of 3,5,5-Trimethylhexanoyloxybenzene sulfonate
The XLogP value of 3.4 indicates that 3,5,5-Trimethylhexanoyloxybenzene sulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5,5-Trimethylhexanoyloxybenzene sulfonate. Following Lipinski's Rule of Five, 3,5,5-Trimethylhexanoyloxybenzene sulfonate has 1 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 3,5,5-Trimethylhexanoyloxybenzene sulfonate?
The CAS number of 3,5,5-Trimethylhexanoyloxybenzene sulfonate is 102568-17-2.
What is the molecular formula of 3,5,5-Trimethylhexanoyloxybenzene sulfonate?
The molecular formula of 3,5,5-Trimethylhexanoyloxybenzene sulfonate is C15H22O5S.
What is the molecular weight of 3,5,5-Trimethylhexanoyloxybenzene sulfonate?
The molecular weight of 3,5,5-Trimethylhexanoyloxybenzene sulfonate is 314.12 g/mol.
Where can I buy 3,5,5-Trimethylhexanoyloxybenzene sulfonate?
You can request a quote for 3,5,5-Trimethylhexanoyloxybenzene sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,5-Trimethylhexanoyloxybenzene sulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3,5,5-Trimethylhexanoyloxybenzene sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.