4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid
TL;DR: 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid (CAS 27816-59-7) is a chemical compound with molecular formula C17H14N2O7S3 and molecular weight 454.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-acetamido-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
Also Known As: SITS Disodium Salt, SITS, Disodium Salt, SITS, SID:53789053, 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid
| Molecular Formula | C17H14N2O7S3 |
|---|---|
| Molecular Weight | 454.00 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 199.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 453.9963 |
| Heavy Atoms | 29 |
| Complexity | 883.0 |
Chemical Identifiers
| CAS Number | 27816-59-7 |
|---|---|
| SMILES | CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O |
| InChIKey | YJCCSLGGODRWKK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid (CAS 27816-59-7), with molecular formula C17H14N2O7S3 and molecular weight 454.00 g/mol. IUPAC: 5-acetamido-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid.
Chemical Property Profile of 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid
Property Insights of 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid. The TPSA of 199.0 Ų indicates high polarity, suggesting 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid has 3 hydrogen bond donor(s) and 9 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-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid?
The CAS number of 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid is 27816-59-7.
What is the molecular formula of 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid?
The molecular formula of 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid is C17H14N2O7S3.
What is the molecular weight of 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid?
The molecular weight of 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid is 454.00 g/mol.
Where can I buy 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid?
You can request a quote for 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.