Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
TL;DR: Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) (CAS 4450-68-4) is a chemical compound with molecular formula C14H13NO5S and molecular weight 307.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl)methyl 4-methylbenzenesulfonate
Also Known As: p-Nitrobenzyl tosylate, 4-Nitrobenzyl tosylate, 4-nitrobenzyltosylate, 4-nitro-benzenemethanol, (4-nitrophenyl)methyl 4-methylbenzenesulfonate
| Molecular Formula | C14H13NO5S |
|---|---|
| Molecular Weight | 307.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 97.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 307.05145 |
| Heavy Atoms | 21 |
| Complexity | 437.0 |
Chemical Identifiers
| CAS Number | 4450-68-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | QXTKWWMLNUQOLB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) (CAS 4450-68-4), with molecular formula C14H13NO5S and molecular weight 307.05 g/mol. IUPAC: (4-nitrophenyl)methyl 4-methylbenzenesulfonate.
Chemical Property Profile of Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
Property Insights of Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester). The TPSA of 97.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester). Following Lipinski's Rule of Five, Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) has 0 hydrogen bond donor(s) and 5 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 Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)?
The CAS number of Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) is 4450-68-4.
What is the molecular formula of Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)?
The molecular formula of Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) is C14H13NO5S.
What is the molecular weight of Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)?
The molecular weight of Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) is 307.05 g/mol.
Where can I buy Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)?
You can request a quote for Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)?
Yes, KEHONG BIO provides custom synthesis services for Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.