Sinigrin hydrate
TL;DR: Sinigrin hydrate (CAS 3952-98-5) is a chemical compound with molecular formula C10H17NO9S2 and molecular weight 359.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate
Also Known As: Sinigrin hydrate, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate
| Molecular Formula | C10H17NO9S2 |
|---|---|
| Molecular Weight | 359.03 g/mol |
| LogP | -1.7715 |
| Topological Polar Surface Area | 166.11 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 359.0345 |
| Heavy Atoms | 22 |
| Complexity | 506.52658 |
Chemical Identifiers
| CAS Number | 3952-98-5 |
|---|---|
| SMILES | C=CC/C(=N/OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
Product Overview
Sinigrin hydrate (CAS 3952-98-5), with molecular formula C10H17NO9S2 and molecular weight 359.03 g/mol. IUPAC: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate.
Chemical Property Profile of Sinigrin hydrate
Property Insights of Sinigrin hydrate
The XLogP value of -1.7715 indicates that Sinigrin hydrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 166.11 Ų indicates high polarity, suggesting Sinigrin hydrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Sinigrin hydrate has 5 hydrogen bond donor(s) and 10 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 Sinigrin hydrate?
The CAS number of Sinigrin hydrate is 3952-98-5.
What is the molecular formula of Sinigrin hydrate?
The molecular formula of Sinigrin hydrate is C10H17NO9S2.
What is the molecular weight of Sinigrin hydrate?
The molecular weight of Sinigrin hydrate is 359.03 g/mol.
Where can I buy Sinigrin hydrate?
You can request a quote for Sinigrin hydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sinigrin hydrate?
Yes, KEHONG BIO provides custom synthesis services for Sinigrin hydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.