1-Cyano-2,2-dimethylpropyl benzenesulfonate
TL;DR: 1-Cyano-2,2-dimethylpropyl benzenesulfonate (CAS 28695-57-0) is a chemical compound with molecular formula C12H15NO3S and molecular weight 253.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-cyano-2,2-dimethylpropyl) benzenesulfonate
Also Known As: 1-Cyano-2,2-dimethylpropyl benzenesulfonate, (1-cyano-2,2-dimethylpropyl) benzenesulfonate, 2-(benzenesulfonyloxy)-3,3-dimethyl-butanenitrile, 2-[(benzenesulfonyl)oxy]-3,3-dimethylbutanenitrile, 668-493-0
| Molecular Formula | C12H15NO3S |
|---|---|
| Molecular Weight | 253.08 g/mol |
| LogP | 2.33018 |
| Topological Polar Surface Area | 67.16 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 253.07727 |
| Heavy Atoms | 17 |
| Complexity | 508.922 |
Chemical Identifiers
| CAS Number | 28695-57-0 |
|---|---|
| SMILES | CC(C)(C)C(C#N)OS(=O)(=O)C1=CC=CC=C1 |
Product Overview
1-Cyano-2,2-dimethylpropyl benzenesulfonate (CAS 28695-57-0), with molecular formula C12H15NO3S and molecular weight 253.08 g/mol. IUPAC: (1-cyano-2,2-dimethylpropyl) benzenesulfonate.
Chemical Property Profile of 1-Cyano-2,2-dimethylpropyl benzenesulfonate
Property Insights of 1-Cyano-2,2-dimethylpropyl benzenesulfonate
The XLogP value of 2.33018 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyano-2,2-dimethylpropyl benzenesulfonate. The TPSA of 67.16 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Cyano-2,2-dimethylpropyl benzenesulfonate. Following Lipinski's Rule of Five, 1-Cyano-2,2-dimethylpropyl benzenesulfonate 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 1-Cyano-2,2-dimethylpropyl benzenesulfonate?
The CAS number of 1-Cyano-2,2-dimethylpropyl benzenesulfonate is 28695-57-0.
What is the molecular formula of 1-Cyano-2,2-dimethylpropyl benzenesulfonate?
The molecular formula of 1-Cyano-2,2-dimethylpropyl benzenesulfonate is C12H15NO3S.
What is the molecular weight of 1-Cyano-2,2-dimethylpropyl benzenesulfonate?
The molecular weight of 1-Cyano-2,2-dimethylpropyl benzenesulfonate is 253.08 g/mol.
Where can I buy 1-Cyano-2,2-dimethylpropyl benzenesulfonate?
You can request a quote for 1-Cyano-2,2-dimethylpropyl benzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyano-2,2-dimethylpropyl benzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyano-2,2-dimethylpropyl benzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.