3-Tert-butylphenyl 2-nitrobenzenesulfonate
TL;DR: 3-Tert-butylphenyl 2-nitrobenzenesulfonate (CAS 253-53-2) is a chemical compound with molecular formula C16H17NO5S and molecular weight 335.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-tert-butylphenyl) 2-nitrobenzenesulfonate
Also Known As: 3-tert-butylphenyl 2-nitrobenzenesulfonate, (3-tert-butylphenyl) 2-nitrobenzenesulfonate, 3-tert-Butylphenyl 2-nitrobenzene-1-sulfonate, Benzenesulfonic acid,2-nitro-, 3-(1,1-dimethylethyl)phenyl ester
| Molecular Formula | C16H17NO5S |
|---|---|
| Molecular Weight | 335.08 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 97.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 335.08273 |
| Heavy Atoms | 23 |
| Complexity | 514.0 |
Chemical Identifiers
| CAS Number | 253-53-2 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=CC=C1)OS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-] |
| InChIKey | RSHQVNMJYOPWBB-UHFFFAOYSA-N |
Product Overview
3-Tert-butylphenyl 2-nitrobenzenesulfonate (CAS 253-53-2), with molecular formula C16H17NO5S and molecular weight 335.08 g/mol. IUPAC: (3-tert-butylphenyl) 2-nitrobenzenesulfonate.
Chemical Property Profile of 3-Tert-butylphenyl 2-nitrobenzenesulfonate
Property Insights of 3-Tert-butylphenyl 2-nitrobenzenesulfonate
The XLogP value of 4.5 indicates that 3-Tert-butylphenyl 2-nitrobenzenesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Tert-butylphenyl 2-nitrobenzenesulfonate. Following Lipinski's Rule of Five, 3-Tert-butylphenyl 2-nitrobenzenesulfonate 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 3-Tert-butylphenyl 2-nitrobenzenesulfonate?
The CAS number of 3-Tert-butylphenyl 2-nitrobenzenesulfonate is 253-53-2.
What is the molecular formula of 3-Tert-butylphenyl 2-nitrobenzenesulfonate?
The molecular formula of 3-Tert-butylphenyl 2-nitrobenzenesulfonate is C16H17NO5S.
What is the molecular weight of 3-Tert-butylphenyl 2-nitrobenzenesulfonate?
The molecular weight of 3-Tert-butylphenyl 2-nitrobenzenesulfonate is 335.08 g/mol.
Where can I buy 3-Tert-butylphenyl 2-nitrobenzenesulfonate?
You can request a quote for 3-Tert-butylphenyl 2-nitrobenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Tert-butylphenyl 2-nitrobenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3-Tert-butylphenyl 2-nitrobenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.