| CAS Number | 368427-83-2 |
| Catalog Number | AG00IV1A(AGN-PC-0WAVIV) |
| Chemical Name | 1-((4-Chloro-3-nitrophenyl)sulfonyl)piperidine-4-carboxylic acid |
| IUPAC Name | 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C12H13ClN2O6S/c13-10-2-1-9(7-11(10)15(18)19)22(20,21)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17) |
| InChI Key | BKHPZXDFWAGBKX-UHFFFAOYSA-N |
| MDL Number | MFCD03787468 |
| Molecular Formula | C12H13ClN2O6S |
| Molecular Weight | 348.7594 |
| SMILES | OC(C1CCN(S(C2=CC([N+]([O-])=O)=C(Cl)C=C2)(=O)=O)CC1)=O |
| Synonyms | 1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-piperidinecarboxylic acid,
368427-83-2,
1-(4-chloro-3-nitrobenzenesulfonyl)piperidine-4-carboxylic acid,
1-((4-CHLORO-3-NITROPHENYL)SULFONYL)PIPERIDINE-4-CARBOXYLIC ACID,
AC1MC9F5,
CHEMBL298949,
CTK7J0245,
KS-00001YWB,
ZINC3884160,
MFCD03787468,
AKOS001063577,
MB02940,
MCULE-3671419923,
RP16859,
AJ-47027,
TR-063683,
chloronitrophenylsulfonylpiperidinecarboxylicacid,
6W-0230,
1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylic acid,
CID2764188,
1-(4-chloro-3-nitro-phenyl)sulfonylpiperidine-4-carboxylic Acid,
|
| Complexity | 535 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 348.018g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 348.754g/mol |
| Monoisotopic Mass | 348.018g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 129A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number