3-Isocyanopropyl toluene-p-sulphonate
TL;DR: 3-Isocyanopropyl toluene-p-sulphonate (CAS 72548-55-1) is a chemical compound with molecular formula C11H13NO3S and molecular weight 239.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isocyanopropyl 4-methylbenzenesulfonate
Also Known As: 3-Isocyanopropyl toluene-p-sulphonate, 3-isocyanopropyl 4-methylbenzenesulfonate, EINECS 276-713-8, 1-tosyloxy-3-isocyanopropane, 3-Isocyanopropyl toluene-p-sulfonate
| Molecular Formula | C11H13NO3S |
|---|---|
| Molecular Weight | 239.06 g/mol |
| LogP | 2.00971 |
| Topological Polar Surface Area | 47.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 239.06161 |
| Heavy Atoms | 16 |
| Complexity | 470.9463 |
Chemical Identifiers
| CAS Number | 72548-55-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCCC[N+]#[C-] |
Product Overview
3-Isocyanopropyl toluene-p-sulphonate (CAS 72548-55-1), with molecular formula C11H13NO3S and molecular weight 239.06 g/mol. IUPAC: 3-isocyanopropyl 4-methylbenzenesulfonate.
Chemical Property Profile of 3-Isocyanopropyl toluene-p-sulphonate
Property Insights of 3-Isocyanopropyl toluene-p-sulphonate
The XLogP value of 2.00971 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isocyanopropyl toluene-p-sulphonate. With a topological polar surface area (TPSA) of 47.73 Ų, 3-Isocyanopropyl toluene-p-sulphonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isocyanopropyl toluene-p-sulphonate has 0 hydrogen bond donor(s) and 3 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-Isocyanopropyl toluene-p-sulphonate?
The CAS number of 3-Isocyanopropyl toluene-p-sulphonate is 72548-55-1.
What is the molecular formula of 3-Isocyanopropyl toluene-p-sulphonate?
The molecular formula of 3-Isocyanopropyl toluene-p-sulphonate is C11H13NO3S.
What is the molecular weight of 3-Isocyanopropyl toluene-p-sulphonate?
The molecular weight of 3-Isocyanopropyl toluene-p-sulphonate is 239.06 g/mol.
Where can I buy 3-Isocyanopropyl toluene-p-sulphonate?
You can request a quote for 3-Isocyanopropyl toluene-p-sulphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isocyanopropyl toluene-p-sulphonate?
Yes, KEHONG BIO provides custom synthesis services for 3-Isocyanopropyl toluene-p-sulphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.