1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate
TL;DR: 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate (CAS 94597-38-3) is a chemical compound with molecular formula C7H8O5S and molecular weight 204.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) hydrogen sulfate
Also Known As: 1-methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate, (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) hydrogen sulfate, 2,5-Cyclohexadien-1-one, 4-methyl-4-(sulfooxy)-, 3-methyl-6-oxo-3-sulfooxy-cyclohexa-1,4-diene
| Molecular Formula | C7H8O5S |
|---|---|
| Molecular Weight | 204.01 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 89.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 204.00925 |
| Heavy Atoms | 13 |
| Complexity | 354.0 |
Chemical Identifiers
| CAS Number | 94597-38-3 |
|---|---|
| SMILES | CC1(C=CC(=O)C=C1)OS(=O)(=O)O |
| InChIKey | VPGAIODQJBKUFV-UHFFFAOYSA-N |
Product Overview
1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate (CAS 94597-38-3), with molecular formula C7H8O5S and molecular weight 204.01 g/mol. IUPAC: (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) hydrogen sulfate.
Chemical Property Profile of 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate
Property Insights of 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate
The XLogP value of -0.2 indicates that 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 89.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate. Following Lipinski's Rule of Five, 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate has 1 hydrogen bond donor(s) and 5 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-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate?
The CAS number of 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate is 94597-38-3.
What is the molecular formula of 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate?
The molecular formula of 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate is C7H8O5S.
What is the molecular weight of 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate?
The molecular weight of 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate is 204.01 g/mol.
Where can I buy 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate?
You can request a quote for 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate?
Yes, KEHONG BIO provides custom synthesis services for 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.