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Chemical ID: 6149973
Chemical ID:
6149973
Name [?]:
cyclohexyl 2-(2,4-dinitrophenyl)sulfinylacetate
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])S(=O)CC(=O)OC2CCCCC2
InChi [?]:
InChI=1/C14H16N2O7S/c17-14(23-11-4-2-1-3-5-11)9-24(22)13-7-6-10(15(18)19)8-12(13)16(20)21/h6-8,11H,1-5,9H2
InChi Info:
AuxInfo=1/0/N:22,21,23,20,24,1,2,5,15,6,19,4,3,16,7,10,17,8,9,11,12,14,18,13/E:(2,3)(4,5)(18,19)(20,21)/CRV:15.5,16.5/rA:24cCCCCCCN+OO-N+OO-SOCCOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;d13;s13;s15;d16;s16;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O7S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.86782 |
Area: | 540.046 |
Solvation: | -16.369 |
Coulombic: | -36.3138 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.352 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 1.54 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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