| CAS Number | 727718-11-8 |
| Catalog Number | AG019ILT |
| Chemical Name | 1-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl]-4-piperidinecarboxylic acid |
| IUPAC Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C13H13ClF3NO4S/c14-11-2-1-9(7-10(11)13(15,16)17)23(21,22)18-5-3-8(4-6-18)12(19)20/h1-2,7-8H,3-6H2,(H,19,20) |
| InChI Key | LUVBPRSIHUQMSZ-UHFFFAOYSA-N |
| MDL Number | MFCD04619540 |
| Molecular Formula | C13H13ClF3NO4S |
| Molecular Weight | 371.7598 |
| SMILES | OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl |
| Synonyms | 1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid,
727718-11-8,
1-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}piperidine-4-carboxylic acid,
AC1M8IXA,
AC1Q74NE,
CTK7J0246,
ZINC3369820,
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic Acid,
AKOS000117083,
MCULE-7564754792,
NE12920,
EN300-07090,
SR-01000046604,
SR-01000046604-1,
Z45524853,
1-{[4-chloro-3-(trifluoromethyl)benzene]sulfonyl}piperidine-4-carboxylic acid,
CID2487658,
|
| Complexity | 540 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 371.021g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 371.755g/mol |
| Monoisotopic Mass | 371.021g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number