1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate
TL;DR: 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate (CAS 98990-63-7) is a chemical compound with molecular formula C11H13NO6S and molecular weight 287.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxopentan-2-yl 4-nitrobenzenesulfonate
Also Known As: 2-(4-nitrophenyl)sulfonyloxypentan-3-one, 2-[(4-Nitrobenzenesulfonyl)oxy]-3-pentanone, 1-methyl-2-oxobutyl 4-nitrobenzenesulfonate, 2-[(4-nitrobenzenesulfonyl)oxy]pentan-3-one, 4-Nitrobenzenesulfonic acid 3-oxopentan-2-yl ester
| Molecular Formula | C11H13NO6S |
|---|---|
| Molecular Weight | 287.05 g/mol |
| LogP | 1.6677 |
| Topological Polar Surface Area | 103.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 287.04636 |
| Heavy Atoms | 19 |
| Complexity | 577.7079 |
Chemical Identifiers
| CAS Number | 98990-63-7 |
|---|---|
| SMILES | CCC(=O)C(C)OS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate (CAS 98990-63-7), with molecular formula C11H13NO6S and molecular weight 287.05 g/mol. IUPAC: 3-oxopentan-2-yl 4-nitrobenzenesulfonate.
Chemical Property Profile of 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate
Property Insights of 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate
The XLogP value of 1.6677 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate. The TPSA of 103.58 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate. Following Lipinski's Rule of Five, 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate has 0 hydrogen bond donor(s) and 6 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 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate?
The CAS number of 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate is 98990-63-7.
What is the molecular formula of 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate?
The molecular formula of 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate is C11H13NO6S.
What is the molecular weight of 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate?
The molecular weight of 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate is 287.05 g/mol.
Where can I buy 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate?
You can request a quote for 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 1-Methyl-2-oxobutyl 4-nitrobenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.