(5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate
TL;DR: (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate (CAS 76881-19-1) is a chemical compound with molecular formula C9H11F3O4S and molecular weight 272.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5,5-dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate
Also Known As: (5,5-dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate, 5,5-dimethyl-3-oxocyclohex-1-en-1-yl trifluoromethanesulfonate, 5,5-dimethyl-3-trifluoromethylsulfonyloxycyclohex-2-en-1-one, 5,5-dimethyl-3-oxocyclohex-1-enyl trifluoromethanesulfonate, 5,5-Dimethyl-3-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-one
| Molecular Formula | C9H11F3O4S |
|---|---|
| Molecular Weight | 272.03 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 68.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 272.03302 |
| Heavy Atoms | 17 |
| Complexity | 454.0 |
Chemical Identifiers
| CAS Number | 76881-19-1 |
|---|---|
| SMILES | CC1(CC(=CC(=O)C1)OS(=O)(=O)C(F)(F)F)C |
| InChIKey | UINBCLOSQYROKH-UHFFFAOYSA-N |
Product Overview
(5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate (CAS 76881-19-1), with molecular formula C9H11F3O4S and molecular weight 272.03 g/mol. IUPAC: (5,5-dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate.
Chemical Property Profile of (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate
Property Insights of (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate. The TPSA of 68.8 Ų falls within the moderate polarity range, balancing permeability and solubility for (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate. Following Lipinski's Rule of Five, (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate has 0 hydrogen bond donor(s) and 7 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 (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate?
The CAS number of (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate is 76881-19-1.
What is the molecular formula of (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate?
The molecular formula of (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate is C9H11F3O4S.
What is the molecular weight of (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate?
The molecular weight of (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate is 272.03 g/mol.
Where can I buy (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate?
You can request a quote for (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.