1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid
TL;DR: 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid (CAS 127311-91-5) is a chemical compound with molecular formula C9H8O5S and molecular weight 228.00925 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylic acid
Also Known As: 5-endo-Carboxyendothall thioanhydride, [1-benzyl-4-(hydroxymethyl)azetidin-2-yl]methanol, 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid, 4,7-Epoxybenzo(c)thiophene-5-carboxylic acid, octahydro-1,3-dioxo-, (3a-alpha,4-beta,5-alpha,7-beta,7a-alpha)-, (3aR,4S,5R,7R,7aS)-1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid
Technical Specifications
| Molecular Formula | C9H8O5S |
| Molecular Weight | 228.00925 g/mol |
| XLogP | -0.4 |
| Topological Polar Surface Area (TPSA) | 106.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 228.00925 Da |
| Heavy Atoms | 15 |
| Complexity | 379.0 |
| SMILES | C1[C@H]([C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)SC3=O)C(=O)O |
| InChIKey | SXHLASGTMNLZBL-UKFBFLRUSA-N |
Chemical Property Profile of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid
Property Insights of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid
The XLogP value of -0.4 indicates that 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid. Following Lipinski's Rule of Five, 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid?
The CAS number of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid is 127311-91-5.
What is the molecular formula of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid?
The molecular formula of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid is C9H8O5S.
What is the molecular weight of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid?
The molecular weight of 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid is 228.00925 g/mol.
Where can I buy 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid?
You can request a quote for 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid?
Yes, CoreyChem provides custom synthesis services for 1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.