| CAS Number | 869472-74-2 |
| Catalog Number | AG019OLQ |
| Chemical Name | 1-[(3-Chloro-4-fluorophenyl)sulfonyl]piperidine-4-carboxylic acid |
| IUPAC Name | 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C12H13ClFNO4S/c13-10-7-9(1-2-11(10)14)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17) |
| InChI Key | GHCKUEBYHJNTNM-UHFFFAOYSA-N |
| MDL Number | MFCD07345680 |
| Molecular Formula | C12H13ClFNO4S |
| Molecular Weight | 321.7523 |
| SMILES | OC(C1CCN(S(C2=CC(Cl)=C(F)C=C2)(=O)=O)CC1)=O |
| Synonyms | 869472-74-2,
1-(3-chloro-4-fluorobenzenesulfonyl)piperidine-4-carboxylic acid,
1-[(3-chloro-4-fluorophenyl)sulfonyl]piperidine-4-carboxylic acid,
1-((3-Chloro-4-fluorophenyl)sulfonyl)piperidine-4-carboxylic acid,
AC1OFJZR,
AC1Q74N6,
CTK7J0248,
ZINC4218316,
AKOS008940487,
MCULE-6315957559,
NE31974,
EN300-14453,
Z45524860,
1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid,
CID7130805,
1-(3-chloro-4-fluoro-phenyl)sulfonylpiperidine-4-carboxylic Acid,
|
| Complexity | 459 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.024g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.747g/mol |
| Monoisotopic Mass | 321.024g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number