3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate
TL;DR: 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate (CAS 781-03-3) is a chemical compound with molecular formula C12H16O3S and molecular weight 240.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbut-3-enyl 4-methylbenzenesulfonate
Also Known As: isopentenyl tosylate, 1-Methyl-4- benzene, starbld0023881, 3-methylbut-3-enyl 4-methylbenzenesulfonate, 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate
| Molecular Formula | C12H16O3S |
|---|---|
| Molecular Weight | 240.08 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 240.08202 |
| Heavy Atoms | 16 |
| Complexity | 319.0 |
Chemical Identifiers
| CAS Number | 781-03-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCCC(=C)C |
| InChIKey | KKRCXGGGEPQALO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate (CAS 781-03-3), with molecular formula C12H16O3S and molecular weight 240.08 g/mol. IUPAC: 3-methylbut-3-enyl 4-methylbenzenesulfonate.
Chemical Property Profile of 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate
Property Insights of 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate
The XLogP value of 3.2 indicates that 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.8 Ų, 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate 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-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate?
The CAS number of 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate is 781-03-3.
What is the molecular formula of 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate?
The molecular formula of 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate is C12H16O3S.
What is the molecular weight of 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate?
The molecular weight of 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate is 240.08 g/mol.
Where can I buy 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate?
You can request a quote for 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbut-3-en-1-yl 4-methylbenzene-1-sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.