Quinacillin sulfone
TL;DR: Quinacillin sulfone (CAS 81012-99-9) is a chemical compound with molecular formula C18H16N4O8S and molecular weight 448.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,5R,6R)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Also Known As: Quinacillin sulfone, Quinacillin sulphone, 3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-4,4,7-trioxo-4, 3-{[(2s,5r,6r)-2-carboxy-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]carbamoyl}quinoxaline-2-carboxylic acid, (2S,5R,6R)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-4,4,7-trioxo-4
| Molecular Formula | C18H16N4O8S |
|---|---|
| Molecular Weight | 448.07 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 192.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 448.06888 |
| Heavy Atoms | 31 |
| Complexity | 945.0 |
Chemical Identifiers
| CAS Number | 81012-99-9 |
|---|---|
| SMILES | CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)NC(=O)C3=NC4=CC=CC=C4N=C3C(=O)O)C(=O)O)C |
| InChIKey | VTNDHSZKSSVBGD-TYNCELHUSA-N |
Product Overview
Quinacillin sulfone (CAS 81012-99-9), with molecular formula C18H16N4O8S and molecular weight 448.07 g/mol. IUPAC: (2S,5R,6R)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
Chemical Property Profile of Quinacillin sulfone
Property Insights of Quinacillin sulfone
The XLogP value of -0.4 indicates that Quinacillin sulfone is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 192.0 Ų indicates high polarity, suggesting Quinacillin sulfone may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Quinacillin sulfone has 3 hydrogen bond donor(s) and 10 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 Quinacillin sulfone?
The CAS number of Quinacillin sulfone is 81012-99-9.
What is the molecular formula of Quinacillin sulfone?
The molecular formula of Quinacillin sulfone is C18H16N4O8S.
What is the molecular weight of Quinacillin sulfone?
The molecular weight of Quinacillin sulfone is 448.07 g/mol.
Where can I buy Quinacillin sulfone?
You can request a quote for Quinacillin sulfone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Quinacillin sulfone?
Yes, KEHONG BIO provides custom synthesis services for Quinacillin sulfone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.