Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester
TL;DR: Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester (CAS 64704-17-2) is a chemical compound with molecular formula C11H15NO4S and molecular weight 257.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-acetamidobenzenesulfonate
Also Known As: Celecoxib Impurity 55, Celecoxib Impurity 64, Disodium 2,2'-dithiodiacetate, Isopropyl p-acetamidobenzenesulfonate, propan-2-yl 4-acetamidobenzenesulfonate
| Molecular Formula | C11H15NO4S |
|---|---|
| Molecular Weight | 257.07 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 80.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 257.07217 |
| Heavy Atoms | 17 |
| Complexity | 350.0 |
Chemical Identifiers
| CAS Number | 64704-17-2 |
|---|---|
| SMILES | CC(C)OS(=O)(=O)C1=CC=C(C=C1)NC(=O)C |
| InChIKey | VWKXFQOHZGOOFN-UHFFFAOYSA-N |
Product Overview
Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester (CAS 64704-17-2), with molecular formula C11H15NO4S and molecular weight 257.07 g/mol. IUPAC: propan-2-yl 4-acetamidobenzenesulfonate.
Chemical Property Profile of Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester
Property Insights of Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester. The TPSA of 80.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester. Following Lipinski's Rule of Five, Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester has 1 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 Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester?
The CAS number of Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester is 64704-17-2.
What is the molecular formula of Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester?
The molecular formula of Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester is C11H15NO4S.
What is the molecular weight of Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester?
The molecular weight of Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester is 257.07 g/mol.
Where can I buy Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester?
You can request a quote for Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenesulfonic acid, 4-(acetylamino)-, 1-methylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.