| CAS Number | 914637-67-5 |
| Catalog Number | AG01FGE3(AGN-PC-0WBWLZ) |
| Chemical Name | 1-[2-Fluoro-4-(methylsulfonyl)phenyl]-3-piperidinecarboxylic acid |
| IUPAC Name | 1-(2-fluoro-4-methylsulfonylphenyl)piperidine-3-carboxylic acid |
| InChI | InChI=1S/C13H16FNO4S/c1-20(18,19)10-4-5-12(11(14)7-10)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17) |
| InChI Key | LQDSRWORXHXPED-UHFFFAOYSA-N |
| MDL Number | MFCD08692426 |
| Molecular Formula | C13H16FNO4S |
| Molecular Weight | 301.3338 |
| SMILES | OC(=O)C1CCCN(C1)c1ccc(cc1F)S(=O)(=O)C |
| Synonyms | 1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperidine-3-carboxylic acid,
1-[2-Fluoro-4-(methylsulphonyl)phenyl]piperidine-3-carboxylic acid,
914637-67-5,
CTK7I9449,
ZX-AP006828,
MFCD08692426,
PC3513,
AKOS015854327,
TR-048311,
Z-0006,
1-(2-fluoro-4-methanesulfonylphenyl)piperidine-3-carboxylic acid,
|
| Complexity | 462 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.332g/mol |
| Monoisotopic Mass | 301.078g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
Lot Number