SITS
TL;DR: SITS (CAS 3483-11-2) is a chemical compound with molecular formula C17H12N2Na2O7S3 and molecular weight 497.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
disodium;5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate
Also Known As: SITS, Lithium acetoacetate, EINECS 256-919-4, ACETOACETIC ACID, LITHIUM SALT, 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid, Sodium Salt
| Molecular Formula | C17H12N2Na2O7S3 |
|---|---|
| Molecular Weight | 497.96 g/mol |
| LogP | -3.6341 |
| Topological Polar Surface Area | 155.86 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 497.9602 |
| Heavy Atoms | 31 |
| Complexity | 1270.6255 |
Chemical Identifiers
| CAS Number | 3483-11-2 |
|---|---|
| SMILES | CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] |
Product Overview
SITS (CAS 3483-11-2), with molecular formula C17H12N2Na2O7S3 and molecular weight 497.96 g/mol. IUPAC: disodium;5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate.
Chemical Property Profile of SITS
Property Insights of SITS
The XLogP value of -3.6341 indicates that SITS is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 155.86 Ų indicates high polarity, suggesting SITS may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, SITS has 1 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 SITS?
The CAS number of SITS is 3483-11-2.
What is the molecular formula of SITS?
The molecular formula of SITS is C17H12N2Na2O7S3.
What is the molecular weight of SITS?
The molecular weight of SITS is 497.96 g/mol.
Where can I buy SITS?
You can request a quote for SITS directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for SITS?
Yes, KEHONG BIO provides custom synthesis services for SITS and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.