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Chemical ID: 6149963
Chemical ID:
6149963
Name [?]:
butyl 2-(2-nitrophenyl)sulfinylacetate
SMILES [?]:
CCCCOC(=O)CS(=O)c1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C12H15NO5S/c1-2-3-8-18-12(14)9-19(17)11-7-5-4-6-10(11)13(15)16/h4-7H,2-3,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,14,13,15,12,4,8,16,11,6,17,7,18,19,10,5,9/E:(15,16)/CRV:13.5/rA:19cCCCCOCOCSOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO5S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.81437 |
Area: | 480.796 |
Solvation: | -8.20553 |
Coulombic: | -33.8653 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 285.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.29 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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