4-Isothiocyanatobenzenesulfonamide
TL;DR: 4-Isothiocyanatobenzenesulfonamide (CAS 100068-46-0) is a chemical compound with molecular formula C7H6N2O2S2 and molecular weight 213.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanatobenzenesulfonamide
Also Known As: 4-Isothiocyanatobenzenesulfonamide, 4-isothiocyanatobenzene-1-sulfonamide, 4-Icsa, Benzenesulfonamide, 4-isothiocyanato-, 4-Isothiocyanato-benzenesulfonamide
| Molecular Formula | C7H6N2O2S2 |
|---|---|
| Molecular Weight | 213.99 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 213.98708 |
| Heavy Atoms | 13 |
| Complexity | 306.0 |
Chemical Identifiers
| CAS Number | 100068-46-0 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=S)S(=O)(=O)N |
| InChIKey | IMDUFDNFSJWYQT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Isothiocyanatobenzenesulfonamide (CAS 100068-46-0), with molecular formula C7H6N2O2S2 and molecular weight 213.99 g/mol. IUPAC: 4-isothiocyanatobenzenesulfonamide.
Chemical Property Profile of 4-Isothiocyanatobenzenesulfonamide
Property Insights of 4-Isothiocyanatobenzenesulfonamide
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiocyanatobenzenesulfonamide. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiocyanatobenzenesulfonamide. Following Lipinski's Rule of Five, 4-Isothiocyanatobenzenesulfonamide has 1 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 4-Isothiocyanatobenzenesulfonamide?
The CAS number of 4-Isothiocyanatobenzenesulfonamide is 100068-46-0.
What is the molecular formula of 4-Isothiocyanatobenzenesulfonamide?
The molecular formula of 4-Isothiocyanatobenzenesulfonamide is C7H6N2O2S2.
What is the molecular weight of 4-Isothiocyanatobenzenesulfonamide?
The molecular weight of 4-Isothiocyanatobenzenesulfonamide is 213.99 g/mol.
Where can I buy 4-Isothiocyanatobenzenesulfonamide?
You can request a quote for 4-Isothiocyanatobenzenesulfonamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiocyanatobenzenesulfonamide?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiocyanatobenzenesulfonamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.