2,4-Dinitro-6-tert-butylphenyl methanesulfonate
TL;DR: 2,4-Dinitro-6-tert-butylphenyl methanesulfonate (CAS 72497-33-7) is a chemical compound with molecular formula C11H14N2O7S and molecular weight 318.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-tert-butyl-4,6-dinitrophenyl) methanesulfonate
Also Known As: Preparation HE 166, HE 166, 2,4-Dinitro-6-tert-butylphenyl methanesulfonate, 2,4-Dinitro-6-tert-butylphenylmethanesulfonate, 2-tert-butyl-4,6-dinitrophenyl methanesulfonate
| Molecular Formula | C11H14N2O7S |
|---|---|
| Molecular Weight | 318.05 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 318.0522 |
| Heavy Atoms | 21 |
| Complexity | 509.0 |
Chemical Identifiers
| CAS Number | 72497-33-7 |
|---|---|
| SMILES | CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C |
| InChIKey | XKKQXGQLSJXQOS-UHFFFAOYSA-N |
Product Overview
2,4-Dinitro-6-tert-butylphenyl methanesulfonate (CAS 72497-33-7), with molecular formula C11H14N2O7S and molecular weight 318.05 g/mol. IUPAC: (2-tert-butyl-4,6-dinitrophenyl) methanesulfonate.
Chemical Property Profile of 2,4-Dinitro-6-tert-butylphenyl methanesulfonate
Property Insights of 2,4-Dinitro-6-tert-butylphenyl methanesulfonate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,4-Dinitro-6-tert-butylphenyl methanesulfonate. The TPSA of 143.0 Ų indicates high polarity, suggesting 2,4-Dinitro-6-tert-butylphenyl methanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,4-Dinitro-6-tert-butylphenyl methanesulfonate has 0 hydrogen bond donor(s) and 7 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-Dinitro-6-tert-butylphenyl methanesulfonate?
The CAS number of 2,4-Dinitro-6-tert-butylphenyl methanesulfonate is 72497-33-7.
What is the molecular formula of 2,4-Dinitro-6-tert-butylphenyl methanesulfonate?
The molecular formula of 2,4-Dinitro-6-tert-butylphenyl methanesulfonate is C11H14N2O7S.
What is the molecular weight of 2,4-Dinitro-6-tert-butylphenyl methanesulfonate?
The molecular weight of 2,4-Dinitro-6-tert-butylphenyl methanesulfonate is 318.05 g/mol.
Where can I buy 2,4-Dinitro-6-tert-butylphenyl methanesulfonate?
You can request a quote for 2,4-Dinitro-6-tert-butylphenyl methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4-Dinitro-6-tert-butylphenyl methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 2,4-Dinitro-6-tert-butylphenyl methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.