| CAS Number | 630049-57-9 |
| Catalog Number | AG00ECGR |
| Chemical Name | 1-((3-(Trifluoromethyl)phenyl)sulfonyl)piperidine-4-carboxylic acid |
| IUPAC Name | 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C13H14F3NO4S/c14-13(15,16)10-2-1-3-11(8-10)22(20,21)17-6-4-9(5-7-17)12(18)19/h1-3,8-9H,4-7H2,(H,18,19) |
| InChI Key | CZKISWJELFZXCR-UHFFFAOYSA-N |
| MDL Number | MFCD04618245 |
| Molecular Formula | C13H14F3NO4S |
| Molecular Weight | 337.3148 |
| SMILES | O=C(C1CCN(S(=O)(C2=CC=CC(C(F)(F)F)=C2)=O)CC1)O |
| Synonyms | 630049-57-9,
1-{[3-(trifluoromethyl)phenyl]sulfonyl}piperidine-4-carboxylic acid,
1-[[3-(trifluoromethyl)phenyl]sulfonyl]piperidine-4-carboxylic acid,
1-((3-(Trifluoromethyl)phenyl)sulfonyl)piperidine-4-carboxylic acid,
1-[3-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid,
AC1MP4GZ,
AC1Q74NH,
SCHEMBL4963231,
CTK7J0272,
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic Acid,
ZINC3886781,
AKOS000117137,
MCULE-2287058110,
NE30981,
ST50142694,
EN300-06972,
J-504129,
Z45524848,
1-{[3-(trifluoromethyl)benzene]sulfonyl}piperidine-4-carboxylic acid,
CID3429447,
|
| Complexity | 506 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 337.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 337.313g/mol |
| Monoisotopic Mass | 337.06g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number