4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)
TL;DR: 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) (CAS 69603-38-9) is a chemical compound with molecular formula C17H21NO5S and molecular weight 351.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(methylamino)ethyl benzoate;4-methylbenzenesulfonic acid
Also Known As: 2-(methylamino)ethyl benzoate 4-methylbenzenesulfonate(1:1), 2-methylaminoethyl benzoate; 4-methylbenzenesulfonic acid, 2-(methylamino)ethyl benzoate,4-methylbenzenesulfonic acid, 2-(methylamino)ethyl benzoate; 4-methylbenzenesulfonic acid, 2-(Methylamino)ethyl benzoate;4-methylbenzenesulfonic acid
| Molecular Formula | C17H21NO5S |
|---|---|
| Molecular Weight | 351.11 g/mol |
| LogP | 2.30452 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 351.11404 |
| Heavy Atoms | 24 |
| Complexity | 359.0 |
Chemical Identifiers
| CAS Number | 69603-38-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)O.CNCCOC(=O)C1=CC=CC=C1 |
| InChIKey | XUMPOHMDFHVJRM-UHFFFAOYSA-N |
Product Overview
4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) (CAS 69603-38-9), with molecular formula C17H21NO5S and molecular weight 351.11 g/mol. IUPAC: 2-(methylamino)ethyl benzoate;4-methylbenzenesulfonic acid.
Chemical Property Profile of 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)
Property Insights of 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)
The XLogP value of 2.30452 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1). The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1). Following Lipinski's Rule of Five, 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) has 2 hydrogen bond donor(s) and 6 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 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)?
The CAS number of 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) is 69603-38-9.
What is the molecular formula of 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)?
The molecular formula of 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) is C17H21NO5S.
What is the molecular weight of 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)?
The molecular weight of 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) is 351.11 g/mol.
Where can I buy 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)?
You can request a quote for 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1)?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylbenzene-1-sulfonic acid--2-(methylamino)ethyl benzoate (1/1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.