| CAS Number | 1184091-83-5 |
| Catalog Number | AG00IOH6(AGN-PC-0WASNS) |
| Chemical Name | 2-(1-[(2-Nitrobenzene)sulfonyl]piperidin-2-yl)ethan-1-ol |
| IUPAC Name | 2-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]ethanol |
| InChI | InChI=1S/C13H18N2O5S/c16-10-8-11-5-3-4-9-14(11)21(19,20)13-7-2-1-6-12(13)15(17)18/h1-2,6-7,11,16H,3-5,8-10H2 |
| InChI Key | GMQLQDMCXZMSBP-UHFFFAOYSA-N |
| MDL Number | MFCD27980588 |
| Molecular Formula | C13H18N2O5S |
| Molecular Weight | 314.3574 |
| SMILES | S(=O)(=O)(N1(C(CCCC1)CCO))C2(=C([N+](=O)[O-])C=CC=C2) |
| Synonyms | 1184091-83-5,
2-[1-(2-nitrobenzenesulfonyl)piperidin-2-yl]ethan-1-ol,
2-{1-[(2-nitrobenzene)sulfonyl]piperidin-2-yl}ethan-1-ol,
KS-00001V4X,
AKOS010182007,
OR310558,
2X-7008,
2-{1-[(2-Nitrobenzene)sulfonyl]-piperidin-2-yl}ethan-1-ol,
|
| Complexity | 456 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.356g/mol |
| Monoisotopic Mass | 314.094g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number