4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid
TL;DR: 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid (CAS 1164542-56-6) is a chemical compound with molecular formula C11H8F3NO3S and molecular weight 291.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
Also Known As: 4-OXO-4-(2-((TRIFLUOROMETHYL)THIO)ANILINO)-2-BUTENOIC ACID, F1065-0183, (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoic acid, (2E)-3-{N-[2-(trifluoromethylthio)phenyl]carbamoyl}prop-2-enoic acid, (2E)-4-oxo-4-({2-[(trifluoromethyl)sulfanyl]phenyl}amino)but-2-enoic acid
| Molecular Formula | C11H8F3NO3S |
|---|---|
| Molecular Weight | 291.02 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 91.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 291.0177 |
| Heavy Atoms | 19 |
| Complexity | 371.0 |
Chemical Identifiers
| CAS Number | 1164542-56-6 |
|---|---|
| SMILES | C1=CC=C(C(=C1)NC(=O)/C=C/C(=O)O)SC(F)(F)F |
| InChIKey | PIDUNTNZZJUVNJ-AATRIKPKSA-N |
Product Overview
4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid (CAS 1164542-56-6), with molecular formula C11H8F3NO3S and molecular weight 291.02 g/mol. IUPAC: (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoic acid.
Chemical Property Profile of 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid
Property Insights of 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid. The TPSA of 91.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid. Following Lipinski's Rule of Five, 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid has 2 hydrogen bond donor(s) and 7 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-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid?
The CAS number of 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid is 1164542-56-6.
What is the molecular formula of 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid?
The molecular formula of 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid is C11H8F3NO3S.
What is the molecular weight of 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid?
The molecular weight of 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid is 291.02 g/mol.
Where can I buy 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid?
You can request a quote for 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Oxo-4-(2-((trifluoromethyl)thio)anilino)-2-butenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.