5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid
TL;DR: 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid (CAS 64407-86-9) is a chemical compound with molecular formula C12H14O4S and molecular weight 254.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid
Also Known As: 2-mercapto-5-tert-butylisophthalic acid, 5-tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid, 1,3-Benzenedicarboxylicacid, 5-(1,1-dimethylethyl)-2-mercapto-
| Molecular Formula | C12H14O4S |
|---|---|
| Molecular Weight | 254.06 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 75.6 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 254.06128 |
| Heavy Atoms | 17 |
| Complexity | 297.0 |
Chemical Identifiers
| CAS Number | 64407-86-9 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=C(C(=C1)C(=O)O)S)C(=O)O |
| InChIKey | LGVWGMJGWYOENS-UHFFFAOYSA-N |
Product Overview
5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid (CAS 64407-86-9), with molecular formula C12H14O4S and molecular weight 254.06 g/mol. IUPAC: 5-tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid.
Chemical Property Profile of 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid
Property Insights of 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid. The TPSA of 75.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid. Following Lipinski's Rule of Five, 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid has 3 hydrogen bond donor(s) and 5 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-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid?
The CAS number of 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid is 64407-86-9.
What is the molecular formula of 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid?
The molecular formula of 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid is C12H14O4S.
What is the molecular weight of 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid?
The molecular weight of 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid is 254.06 g/mol.
Where can I buy 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid?
You can request a quote for 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-Tert-butyl-2-sulfanylbenzene-1,3-dicarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.