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Chemical ID: 6178713
Chemical ID:
6178713
Name [?]:
4-methyl-1-(3-nitrophenyl)sulfonyl-piperidine
SMILES [?]:
CC1CCN(CC1)S(=O)(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H16N2O4S/c1-10-5-7-13(8-6-10)19(17,18)12-4-2-3-11(9-12)14(15)16/h2-4,9-10H,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,3,7,4,6,16,2,15,11,5,17,18,19,9,10,8/E:(5,6)(7,8)(15,16)(17,18)/CRV:14.5,19.6/rA:19nCCCCNCCSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.67892 |
Area: | 446.466 |
Solvation: | -7.48274 |
Coulombic: | -18.1828 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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