| CAS Number | 757192-86-2 |
| Catalog Number | AG019JQR |
| Chemical Name | 1-(4-Tert-butylbenzenesulfonyl)piperidine-4-carboxylic acid |
| IUPAC Name | 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C16H23NO4S/c1-16(2,3)13-4-6-14(7-5-13)22(20,21)17-10-8-12(9-11-17)15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19) |
| InChI Key | CJADWPAXLWZMKQ-UHFFFAOYSA-N |
| MDL Number | MFCD06340104 |
| Molecular Formula | C16H23NO4S |
| Molecular Weight | 325.4231 |
| SMILES | CC(C1=CC=C(S(N2CCC(C(O)=O)CC2)(=O)=O)C=C1)(C)C |
| Synonyms | 1-(4-tert-butylbenzenesulfonyl)piperidine-4-carboxylic acid,
1-[(4-tert-butylphenyl)sulfonyl]piperidine-4-carboxylic acid,
757192-86-2,
AC1M1KIL,
AC1Q1M5S,
CTK7J0254,
1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylic Acid,
ZINC2661427,
STL503386,
AKOS002301797,
MCULE-1807453781,
NE22101,
ST50780271,
EN300-10147,
SR-01000054263,
SR-01000054263-1,
Z45524868,
1-[(4-tert-butylbenzene)sulfonyl]piperidine-4-carboxylic acid,
1-{[4-(tert-butyl)phenyl]sulfonyl}piperidine-4-carboxylic acid,
CID2125356,
|
| Complexity | 487 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 325.423g/mol |
| Monoisotopic Mass | 325.135g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number