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Chemical ID: 5716903
Chemical ID:
5716903
Name [?]:
1-nitro-2-[4-(2-nitrophenyl)sulfonyloxyphenoxy]sulfonyl-benzene
SMILES [?]:
c1ccc(c(c1)N(=O)=O)S(=O)(=O)Oc2ccc(cc2)OS(=O)(=O)c3ccccc3N(=O)=O
InChi [?]:
InChI=1/C18H12N2O10S2/c21-19(22)15-5-1-3-7-17(15)31(25,26)29-13-9-11-14(12-10-13)30-32(27,28)18-8-4-2-6-16(18)20(23)24/h1-12H
InChi Info:
AuxInfo=1/0/N:1,27,2,26,6,28,3,25,15,19,16,18,14,17,5,29,4,24,7,30,8,9,31,32,11,12,22,23,13,20,10,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)/CRV:19.5,20.5,31.6,32.6/rA:32nCCCCCCNOOSOOOCCCCCCOSOOCCCCCCNOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s4;d10;d10;s10;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;d21;s21;s24;d25;s26;d27;d24s28;s29;d30;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12N2O10S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -4.72982 |
Area: | 551.462 |
Solvation: | -18.5164 |
Coulombic: | -29.9778 |
Bond Count [?]
All: | 34 |
Single: | 17 |
Double: | 17 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 12 |
XLogP: | 3.73 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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