benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt
TL;DR: benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt (CAS 66142-15-2) is a chemical compound with molecular formula C17H17NO4S and molecular weight 331.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
Also Known As: Benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt, 3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate, BAS 00107543, 2-Methyl-5-phenyl-3-(3-sulfopropyl)benzoxazolium hydroxide inner salt, 3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)-1-propanesulfonate
| Molecular Formula | C17H17NO4S |
|---|---|
| Molecular Weight | 331.09 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 82.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 331.08783 |
| Heavy Atoms | 23 |
| Complexity | 470.0 |
Chemical Identifiers
| CAS Number | 66142-15-2 |
|---|---|
| SMILES | CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-] |
| InChIKey | DKMBQSTXNOURJD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt (CAS 66142-15-2), with molecular formula C17H17NO4S and molecular weight 331.09 g/mol. IUPAC: 3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate.
Chemical Property Profile of benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt
Property Insights of benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt
The XLogP value of 3.0 indicates that benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.6 Ų falls within the moderate polarity range, balancing permeability and solubility for benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt. Following Lipinski's Rule of Five, benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt 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 benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt?
The CAS number of benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt is 66142-15-2.
What is the molecular formula of benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt?
The molecular formula of benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt is C17H17NO4S.
What is the molecular weight of benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt?
The molecular weight of benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt is 331.09 g/mol.
Where can I buy benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt?
You can request a quote for benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.