| CAS Number | 951624-12-7 |
| Catalog Number | AG00IIS0(AGN-PC-0WQZUK) |
| Chemical Name | (e)-3-(3-cyano-4-(4-fluorophenylthio)phenyl)acrylic acid |
| IUPAC Name | (E)-3-[3-cyano-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoic acid |
| InChI | InChI=1S/C16H10FNO2S/c17-13-3-5-14(6-4-13)21-15-7-1-11(2-8-16(19)20)9-12(15)10-18/h1-9H,(H,19,20)/b8-2+ |
| InChI Key | ZPLBNUQBZLJAMY-KRXBUXKQSA-N |
| MDL Number | MFCD09788615 |
| Molecular Formula | C16H10FNO2S |
| Molecular Weight | 299.3195 |
| SMILES | OC(=O)C=CC1=CC=C(SC2=CC=C(F)C=C2)C(=C1)C#N |
| Synonyms | (E)-3-(3-CYANO-4-(4-FLUOROPHENYLTHIO)PHENYL)ACRYLIC ACID,
951624-12-7,
AR3014,
MFCD09788615,
ZINC35287410,
AKOS027334948,
AS-45503,
(E)-3-(3-Cyano-4-((4-fluorophenyl)thio)phenyl)acrylic acid,
|
| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 299.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.319g/mol |
| Monoisotopic Mass | 299.042g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 86.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number