1-(Isocyano(tosyl)methyl)-3-nitrobenzene
TL;DR: 1-(Isocyano(tosyl)methyl)-3-nitrobenzene (CAS 1029104-25-3) is a chemical compound with molecular formula C15H12N2O4S and molecular weight 316.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[isocyano-(4-methylphenyl)sulfonylmethyl]-3-nitrobenzene
Also Known As: 1-(Isocyano(tosyl)methyl)-3-nitrobenzene, a-Tosyl-(3-Nitrobenzyl) isocyanide, 0694AA, 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-3-nitrobenzene, 1-[isocyano(3-nitrophenyl)methanesulfonyl]-4-methylbenzene
| Molecular Formula | C15H12N2O4S |
|---|---|
| Molecular Weight | 316.05 g/mol |
| LogP | 3.29501 |
| Topological Polar Surface Area | 81.64 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 316.0518 |
| Heavy Atoms | 22 |
| Complexity | 851.8563 |
Chemical Identifiers
| CAS Number | 1029104-25-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC(=CC=C2)[N+](=O)[O-])[N+]#[C-] |
Product Overview
1-(Isocyano(tosyl)methyl)-3-nitrobenzene (CAS 1029104-25-3), with molecular formula C15H12N2O4S and molecular weight 316.05 g/mol. IUPAC: 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-3-nitrobenzene.
Chemical Property Profile of 1-(Isocyano(tosyl)methyl)-3-nitrobenzene
Property Insights of 1-(Isocyano(tosyl)methyl)-3-nitrobenzene
The XLogP value of 3.29501 indicates that 1-(Isocyano(tosyl)methyl)-3-nitrobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.64 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(Isocyano(tosyl)methyl)-3-nitrobenzene. Following Lipinski's Rule of Five, 1-(Isocyano(tosyl)methyl)-3-nitrobenzene has 0 hydrogen bond donor(s) and 4 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 1-(Isocyano(tosyl)methyl)-3-nitrobenzene?
The CAS number of 1-(Isocyano(tosyl)methyl)-3-nitrobenzene is 1029104-25-3.
What is the molecular formula of 1-(Isocyano(tosyl)methyl)-3-nitrobenzene?
The molecular formula of 1-(Isocyano(tosyl)methyl)-3-nitrobenzene is C15H12N2O4S.
What is the molecular weight of 1-(Isocyano(tosyl)methyl)-3-nitrobenzene?
The molecular weight of 1-(Isocyano(tosyl)methyl)-3-nitrobenzene is 316.05 g/mol.
Where can I buy 1-(Isocyano(tosyl)methyl)-3-nitrobenzene?
You can request a quote for 1-(Isocyano(tosyl)methyl)-3-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Isocyano(tosyl)methyl)-3-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Isocyano(tosyl)methyl)-3-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.