4-Isothiocyanatobenzenesulfonate
TL;DR: 4-Isothiocyanatobenzenesulfonate (CAS 7216-63-9) is a chemical compound with molecular formula C7H5NO3S2 and molecular weight 214.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanatobenzenesulfonic acid
Also Known As: 4-Sulfophenyl isothiocyanate, 4-Isothiocyanatobenzenesulfonate, 4-Isothiocyanatobenzenesulfonic acid, p-Isothiocyanatobenzenesulfonate, para-Isothiocyanatobenzenesulfonate
| Molecular Formula | C7H5NO3S2 |
|---|---|
| Molecular Weight | 214.97 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 214.97108 |
| Heavy Atoms | 13 |
| Complexity | 305.0 |
Chemical Identifiers
| CAS Number | 7216-63-9 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=S)S(=O)(=O)O |
| InChIKey | LBYBJJOUISDNRJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Isothiocyanatobenzenesulfonate (CAS 7216-63-9), with molecular formula C7H5NO3S2 and molecular weight 214.97 g/mol. IUPAC: 4-isothiocyanatobenzenesulfonic acid.
Chemical Property Profile of 4-Isothiocyanatobenzenesulfonate
Property Insights of 4-Isothiocyanatobenzenesulfonate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiocyanatobenzenesulfonate. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiocyanatobenzenesulfonate. Following Lipinski's Rule of Five, 4-Isothiocyanatobenzenesulfonate 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-Isothiocyanatobenzenesulfonate?
The CAS number of 4-Isothiocyanatobenzenesulfonate is 7216-63-9.
What is the molecular formula of 4-Isothiocyanatobenzenesulfonate?
The molecular formula of 4-Isothiocyanatobenzenesulfonate is C7H5NO3S2.
What is the molecular weight of 4-Isothiocyanatobenzenesulfonate?
The molecular weight of 4-Isothiocyanatobenzenesulfonate is 214.97 g/mol.
Where can I buy 4-Isothiocyanatobenzenesulfonate?
You can request a quote for 4-Isothiocyanatobenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiocyanatobenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiocyanatobenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.