![Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate structure](/static/products/1008/1008771-33-2.webp)
Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate
TL;DR: Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate (CAS 1008771-33-2) is a chemical compound with molecular formula C17H15NO4S and molecular weight 329.07217 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 3-[isocyano-(4-methylphenyl)sulfonylmethyl]benzoate
Also Known As: methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate, methyl 3-[isocyano-(4-methylphenyl)sulfonylmethyl]benzoate, 3-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZOIC ACID METHYL ESTER, methyl 3-[isocyano(p-tolylsulfonyl)methyl]benzoate, Methyl 3-[isocyano(toluene-4-sulphonyl)methyl]benzoate
Technical Specifications
| Molecular Formula | C17H15NO4S |
| Molecular Weight | 329.07217 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 73.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 329.07217 Da |
| Heavy Atoms | 23 |
| Complexity | 563.0 |
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC(=CC=C2)C(=O)OC)[N+]#[C-] |
| InChIKey | JIZSHSHFWZWRJN-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate
Property Insights of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate. The TPSA of 73.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate. Following Lipinski's Rule of Five, Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate 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
What is the CAS number of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate?
The CAS number of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate is 1008771-33-2.
What is the molecular formula of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate?
The molecular formula of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate is C17H15NO4S.
What is the molecular weight of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate?
The molecular weight of Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate is 329.07217 g/mol.
Where can I buy Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate?
You can request a quote for Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.