3,5-Diisothiocyanatobenzoic acid
TL;DR: 3,5-Diisothiocyanatobenzoic acid (CAS 151897-78-8) is a chemical compound with molecular formula C9H4N2O2S2 and molecular weight 235.97142 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,5-diisothiocyanatobenzoic acid
Also Known As: 3,5-Diisothiocyanatobenzoic acid, CHLORANILICACID, Benzoic acid,3,5-diisothiocyanato-, 4721AD, Benzoic acid, 3,5-diisothiocyanato- (9CI)
Application Areas
Top 5 of 5 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H4N2O2S2 |
| Molecular Weight | 235.97142 g/mol |
| XLogP | 4.2 |
| Topological Polar Surface Area (TPSA) | 126.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 235.97142 Da |
| Heavy Atoms | 15 |
| Complexity | 320.0 |
| SMILES | C1=C(C=C(C=C1N=C=S)N=C=S)C(=O)O |
| InChIKey | FYIAGFHYULXJLE-UHFFFAOYSA-N |
Chemical Property Profile of 3,5-Diisothiocyanatobenzoic acid
Property Insights of 3,5-Diisothiocyanatobenzoic acid
The XLogP value of 4.2 indicates that 3,5-Diisothiocyanatobenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5-Diisothiocyanatobenzoic acid. Following Lipinski's Rule of Five, 3,5-Diisothiocyanatobenzoic acid has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3,5-Diisothiocyanatobenzoic acid?
The CAS number of 3,5-Diisothiocyanatobenzoic acid is 151897-78-8.
What is the molecular formula of 3,5-Diisothiocyanatobenzoic acid?
The molecular formula of 3,5-Diisothiocyanatobenzoic acid is C9H4N2O2S2.
What is the molecular weight of 3,5-Diisothiocyanatobenzoic acid?
The molecular weight of 3,5-Diisothiocyanatobenzoic acid is 235.97142 g/mol.
Where can I buy 3,5-Diisothiocyanatobenzoic acid?
You can request a quote for 3,5-Diisothiocyanatobenzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,5-Diisothiocyanatobenzoic acid?
Yes, CoreyChem provides custom synthesis services for 3,5-Diisothiocyanatobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.