1-Sulfooxy-3-methylcholanthrene
TL;DR: 1-Sulfooxy-3-methylcholanthrene (CAS 179073-71-3) is a chemical compound with molecular formula C21H16O4S and molecular weight 364.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) hydrogen sulfate
Also Known As: 1-Sulfooxy-3-methylcholanthrene, 1-SMC cpd, (3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) hydrogen sulfate, 1-Sulfooxy-1,2-dihydro-3-methylbenz[j]aceanthrylene, {3-methyl-1H,2H-benzo[j]aceanthrylen-1-yl}oxidanesulfonic acid
| Molecular Formula | C21H16O4S |
|---|---|
| Molecular Weight | 364.08 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 72.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 364.07693 |
| Heavy Atoms | 26 |
| Complexity | 641.0 |
Chemical Identifiers
| CAS Number | 179073-71-3 |
|---|---|
| SMILES | CC1=C2CC(C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)OS(=O)(=O)O |
| InChIKey | GCTODDXZZNSHQO-UHFFFAOYSA-N |
Product Overview
1-Sulfooxy-3-methylcholanthrene (CAS 179073-71-3), with molecular formula C21H16O4S and molecular weight 364.08 g/mol. IUPAC: (3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) hydrogen sulfate.
Chemical Property Profile of 1-Sulfooxy-3-methylcholanthrene
Property Insights of 1-Sulfooxy-3-methylcholanthrene
The XLogP value of 4.9 indicates that 1-Sulfooxy-3-methylcholanthrene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Sulfooxy-3-methylcholanthrene. Following Lipinski's Rule of Five, 1-Sulfooxy-3-methylcholanthrene 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 1-Sulfooxy-3-methylcholanthrene?
The CAS number of 1-Sulfooxy-3-methylcholanthrene is 179073-71-3.
What is the molecular formula of 1-Sulfooxy-3-methylcholanthrene?
The molecular formula of 1-Sulfooxy-3-methylcholanthrene is C21H16O4S.
What is the molecular weight of 1-Sulfooxy-3-methylcholanthrene?
The molecular weight of 1-Sulfooxy-3-methylcholanthrene is 364.08 g/mol.
Where can I buy 1-Sulfooxy-3-methylcholanthrene?
You can request a quote for 1-Sulfooxy-3-methylcholanthrene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Sulfooxy-3-methylcholanthrene?
Yes, KEHONG BIO provides custom synthesis services for 1-Sulfooxy-3-methylcholanthrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.