| CAS Number | 781626-93-5 |
| Catalog Number | AG019JZO |
| Chemical Name | 1-(4-Acetylbenzenesulfonyl)piperidine-4-carboxylic acid |
| IUPAC Name | 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C14H17NO5S/c1-10(16)11-2-4-13(5-3-11)21(19,20)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18) |
| InChI Key | YMQWMSXAECMZQU-UHFFFAOYSA-N |
| MDL Number | MFCD06353538 |
| Molecular Formula | C14H17NO5S |
| Molecular Weight | 311.3535 |
| SMILES | CC(C1=CC=C(S(N2CCC(C(O)=O)CC2)(=O)=O)C=C1)=O |
| Synonyms | 1-(4-acetylbenzenesulfonyl)piperidine-4-carboxylic acid,
781626-93-5,
1-[(4-acetylphenyl)sulfonyl]piperidine-4-carboxylic acid,
AC1Q1JPH,
AC1M7S3W,
1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylic Acid,
CTK7J0252,
ZINC3355934,
AKOS008940463,
MCULE-7499820417,
NE26149,
EN300-10818,
Z45524856,
CID2473191,
|
| Complexity | 494 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 311.352g/mol |
| Monoisotopic Mass | 311.083g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number