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Chemical ID: 5833313
Chemical ID:
5833313
Name [?]:
2-(2-nitro-1-phenylsulfonyl-ethyl)furan
SMILES [?]:
c1ccc(cc1)S(=O)(=O)C(C[N+](=O)[O-])c2ccco2
InChi [?]:
InChI=1/C12H11NO5S/c14-13(15)9-12(11-7-4-8-18-11)19(16,17)10-5-2-1-3-6-10/h1-8,12H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,3,5,16,18,11,4,15,10,12,13,14,8,9,19,7/E:(2,3)(5,6)(14,15)(16,17)/CRV:13.5,19.6/rA:19cCCCCCCSOOCCN+OO-CCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;s11;d12;s12;s10;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO5S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -1.15 |
Area: | 427.76 |
Solvation: | -11.844 |
Coulombic: | -14.9511 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.285 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.4 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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