| CAS Number | 926232-57-7 |
| Catalog Number | AG01AHC8 |
| Chemical Name | 3-[(2,5-Difluorophenyl)sulfanyl]propanoic acid |
| IUPAC Name | 3-(2,5-difluorophenyl)sulfanylpropanoic acid |
| InChI | InChI=1S/C9H8F2O2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13) |
| InChI Key | LOEOSBTWVGBVIF-UHFFFAOYSA-N |
| MDL Number | MFCD09050963 |
| Molecular Formula | C9H8F2O2S |
| Molecular Weight | 218.2204 |
| SMILES | OC(CCSC1=C(F)C=CC(F)=C1)=O |
| Synonyms | 3-[(2,5-difluorophenyl)sulfanyl]propanoic acid,
926232-57-7,
3-((2,5-difluorophenyl)thio)propanoic acid,
3-[(2,5-DIFLUOROPHENYL)THIO]PROPANOIC ACID,
SCHEMBL14053505,
CTK7J4605,
LOEOSBTWVGBVIF-UHFFFAOYSA-N,
ZINC22150978,
AKOS000134224,
MCULE-3345155555,
EN300-74295,
Z103335878,
|
| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 218.021307g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.22g/mol |
| Monoisotopic Mass | 218.021307g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number