(1,1-Dioxothiolan-3-yl)methyl benzoate
TL;DR: (1,1-Dioxothiolan-3-yl)methyl benzoate (CAS 17236-21-4) is a chemical compound with molecular formula C12H14O4S and molecular weight 254.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1,1-dioxothiolan-3-yl)methyl benzoate
Also Known As: DivK1c_004868, CDS1_003828, (1,1-dioxothiolan-3-yl)methyl benzoate, BIM-0017422.P001, 3-Thiophenemethanol, tetrahydro-, 3-benzoate, 1,1-dioxide
| Molecular Formula | C12H14O4S |
|---|---|
| Molecular Weight | 254.06 g/mol |
| LogP | 1.2781 |
| Topological Polar Surface Area | 60.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 254.06128 |
| Heavy Atoms | 17 |
| Complexity | 492.49673 |
Chemical Identifiers
| CAS Number | 17236-21-4 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1COC(=O)C2=CC=CC=C2 |
Product Overview
(1,1-Dioxothiolan-3-yl)methyl benzoate (CAS 17236-21-4), with molecular formula C12H14O4S and molecular weight 254.06 g/mol. IUPAC: (1,1-dioxothiolan-3-yl)methyl benzoate.
Chemical Property Profile of (1,1-Dioxothiolan-3-yl)methyl benzoate
Property Insights of (1,1-Dioxothiolan-3-yl)methyl benzoate
The XLogP value of 1.2781 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1,1-Dioxothiolan-3-yl)methyl benzoate. The TPSA of 60.44 Ų falls within the moderate polarity range, balancing permeability and solubility for (1,1-Dioxothiolan-3-yl)methyl benzoate. Following Lipinski's Rule of Five, (1,1-Dioxothiolan-3-yl)methyl benzoate has 0 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 (1,1-Dioxothiolan-3-yl)methyl benzoate?
The CAS number of (1,1-Dioxothiolan-3-yl)methyl benzoate is 17236-21-4.
What is the molecular formula of (1,1-Dioxothiolan-3-yl)methyl benzoate?
The molecular formula of (1,1-Dioxothiolan-3-yl)methyl benzoate is C12H14O4S.
What is the molecular weight of (1,1-Dioxothiolan-3-yl)methyl benzoate?
The molecular weight of (1,1-Dioxothiolan-3-yl)methyl benzoate is 254.06 g/mol.
Where can I buy (1,1-Dioxothiolan-3-yl)methyl benzoate?
You can request a quote for (1,1-Dioxothiolan-3-yl)methyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1,1-Dioxothiolan-3-yl)methyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for (1,1-Dioxothiolan-3-yl)methyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.