3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate
TL;DR: 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate (CAS 500693-86-7) is a chemical compound with molecular formula C11H15NO7S and molecular weight 305.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] 4-methylbenzenesulfonate
Also Known As: 3-hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate, [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] 4-methylbenzenesulfonate
| Molecular Formula | C11H15NO7S |
|---|---|
| Molecular Weight | 305.06 g/mol |
| LogP | -0.3 |
| Topological Polar Surface Area | 138.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 305.05692 |
| Heavy Atoms | 20 |
| Complexity | 413.0 |
Chemical Identifiers
| CAS Number | 500693-86-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCC(CO)(CO)[N+](=O)[O-] |
| InChIKey | HDXJBQJFTOIBKT-UHFFFAOYSA-N |
Product Overview
3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate (CAS 500693-86-7), with molecular formula C11H15NO7S and molecular weight 305.06 g/mol. IUPAC: [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] 4-methylbenzenesulfonate.
Chemical Property Profile of 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate
Property Insights of 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate
The XLogP value of -0.3 indicates that 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 138.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate. Following Lipinski's Rule of Five, 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate has 2 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 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate?
The CAS number of 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate is 500693-86-7.
What is the molecular formula of 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate?
The molecular formula of 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate is C11H15NO7S.
What is the molecular weight of 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate?
The molecular weight of 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate is 305.06 g/mol.
Where can I buy 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate?
You can request a quote for 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl 4-methylbenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.