Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-
TL;DR: Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- (CAS 52787-33-4) is a chemical compound with molecular formula C16H14O3S and molecular weight 286.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-(1,3-benzoxathiol-2-yl)phenyl]propanoic acid
Also Known As: 4-(1,3-Benzoxathiol-2-yl)-alpha-methylbenzeneacetic acid, 2-[4-(1,3-benzoxathiol-2-yl)phenyl]propanoic acid, 3-carboxymethyl benzoic acid methyl ester, BENZENEACETIC ACID, 4-(1,3-BENZOXATHIOL-2-YL)-alpha-METHYL-, 2-[4-(2H-1,3-Benzoxathiol-2-yl)phenyl]propanoic acid
| Molecular Formula | C16H14O3S |
|---|---|
| Molecular Weight | 286.07 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 71.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 286.06638 |
| Heavy Atoms | 20 |
| Complexity | 352.0 |
Chemical Identifiers
| CAS Number | 52787-33-4 |
|---|---|
| SMILES | CC(C1=CC=C(C=C1)C2OC3=CC=CC=C3S2)C(=O)O |
| InChIKey | IGPHQHDMKZAZHP-UHFFFAOYSA-N |
Product Overview
Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- (CAS 52787-33-4), with molecular formula C16H14O3S and molecular weight 286.07 g/mol. IUPAC: 2-[4-(1,3-benzoxathiol-2-yl)phenyl]propanoic acid.
Chemical Property Profile of Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-
Property Insights of Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-
The XLogP value of 3.8 indicates that Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-. Following Lipinski's Rule of Five, Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- has 1 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 Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-?
The CAS number of Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- is 52787-33-4.
What is the molecular formula of Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-?
The molecular formula of Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- is C16H14O3S.
What is the molecular weight of Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-?
The molecular weight of Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- is 286.07 g/mol.
Where can I buy Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-?
You can request a quote for Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.