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5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole
TL;DR: 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole (CAS 428816-43-7) is a chemical compound with molecular formula C16H13NO4S and molecular weight 315.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[isocyano-(4-methylphenyl)sulfonylmethyl]-1,3-benzodioxole
Also Known As: 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole, 5-[isocyano(4-methylbenzenesulfonyl)methyl]-2H-1,3-benzodioxole, 5-[isocyano-(4-methylphenyl)sulfonylmethyl]-1,3-benzodioxole, 5-(isocyano(tosyl)methyl)benzo[d][1,3]dioxole, 5-[Isocyano(toluene-4-sulphonyl)methyl]-1,3-benzodioxole
| Molecular Formula | C16H13NO4S |
|---|---|
| Molecular Weight | 315.06 g/mol |
| LogP | 3.11551 |
| Topological Polar Surface Area | 56.96 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 315.05652 |
| Heavy Atoms | 22 |
| Complexity | 850.70483 |
Chemical Identifiers
| CAS Number | 428816-43-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC3=C(C=C2)OCO3)[N+]#[C-] |
Product Overview
5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole (CAS 428816-43-7), with molecular formula C16H13NO4S and molecular weight 315.06 g/mol. IUPAC: 5-[isocyano-(4-methylphenyl)sulfonylmethyl]-1,3-benzodioxole.
Chemical Property Profile of 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole
Property Insights of 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole
The XLogP value of 3.11551 indicates that 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 56.96 Ų, 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole 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 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole?
The CAS number of 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole is 428816-43-7.
What is the molecular formula of 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole?
The molecular formula of 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole is C16H13NO4S.
What is the molecular weight of 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole?
The molecular weight of 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole is 315.06 g/mol.
Where can I buy 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole?
You can request a quote for 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole?
Yes, KEHONG BIO provides custom synthesis services for 5-[Isocyano-(toluene-4-sulfonyl)-methyl]-benzo[1,3]dioxole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.