Docusate Calcium
TL;DR: Docusate Calcium (CAS 128-49-4) is a chemical compound with molecular formula C40H74CaO14S2 and molecular weight 882.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
calcium bis(1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate)
Also Known As: DOCUSATE CALCIUM, Surfak, Doxidan, Dioctyl calcium sulfosuccinate, Kao Tin
| Molecular Formula | C40H74CaO14S2 |
|---|---|
| Molecular Weight | 882.41 g/mol |
| LogP | 7.24 |
| Topological Polar Surface Area | 236.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 34 |
| Exact Mass | 882.4146 |
| Heavy Atoms | 57 |
| Complexity | 526.0 |
Chemical Identifiers
| CAS Number | 128-49-4 |
|---|---|
| SMILES | CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Ca+2] |
| InChIKey | DWKPZOZZBLWFJX-UHFFFAOYSA-L |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Docusate Calcium (CAS 128-49-4), with molecular formula C40H74CaO14S2 and molecular weight 882.41 g/mol. IUPAC: calcium bis(1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate).
Chemical Property Profile of Docusate Calcium
Property Insights of Docusate Calcium
The XLogP value of 7.24 indicates that Docusate Calcium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 236.0 Ų indicates high polarity, suggesting Docusate Calcium may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Docusate Calcium has 0 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Docusate Calcium?
The CAS number of Docusate Calcium is 128-49-4.
What is the molecular formula of Docusate Calcium?
The molecular formula of Docusate Calcium is C40H74CaO14S2.
What is the molecular weight of Docusate Calcium?
The molecular weight of Docusate Calcium is 882.41 g/mol.
Where can I buy Docusate Calcium?
You can request a quote for Docusate Calcium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Docusate Calcium?
Yes, KEHONG BIO provides custom synthesis services for Docusate Calcium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.