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Chemical ID: 5461306
Chemical ID:
5461306
Name [?]:
4-(4-ethoxy-3-nitro-phenyl)sulfonylmorpholine
SMILES [?]:
CCOc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N2CCOCC2
InChi [?]:
InChI=1/C12H16N2O6S/c1-2-20-12-4-3-10(9-11(12)14(15)16)21(17,18)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,5,17,21,18,20,8,7,9,4,16,10,11,12,14,15,19,3,13/E:(5,6)(7,8)(15,16)(17,18)/CRV:14.5,21.6/rA:21nCCOCCCCCCN+OO-SOONCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;d13;s13;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O6S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.365894 |
Area: | 484.819 |
Solvation: | -11.7546 |
Coulombic: | -29.877 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 0.82 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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