| CAS Number | 321970-62-1 |
| Catalog Number | AG019IMN |
| Chemical Name | 1-(4-Nitrobenzenesulfonyl)piperidine-3-carboxylic acid |
| IUPAC Name | 1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid |
| InChI | InChI=1S/C12H14N2O6S/c15-12(16)9-2-1-7-13(8-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16) |
| InChI Key | NEGZMRXQWUTVEF-UHFFFAOYSA-N |
| MDL Number | MFCD00724638 |
| Molecular Formula | C12H14N2O6S |
| Molecular Weight | 314.3144 |
| SMILES | OC(C1CN(S(C2=CC=C([N+]([O-])=O)C=C2)(=O)=O)CCC1)=O |
| Synonyms | 1-[(4-nitrophenyl)sulfonyl]piperidine-3-carboxylic acid,
1-(4-nitrobenzenesulfonyl)piperidine-3-carboxylic acid,
321970-62-1,
1-(4-nitrophenylsulfonyl)piperidine-3-carboxylic acid,
BAS 00439775,
AC1MJ6FM,
AC1Q74IH,
Oprea1_265610,
Oprea1_449705,
CTK7I9546,
SBB039087,
AKOS000267389,
AKOS016038987,
MCULE-4064853862,
NE35306,
ST50046277,
EN300-07154,
1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid,
Z45543242,
1-(4-Nitro-benzenesulfonyl)-piperidine-3-carboxylic acid,
CID3107293,
|
| Complexity | 501 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.312g/mol |
| Monoisotopic Mass | 314.057g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 129A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number