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Chemical ID: 6702417
Chemical ID:
6702417
Name [?]:
3-pyridyl-[3-(trifluoromethyl)phenyl]sulfonyl-azanide
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)[N-]c2cccnc2)C(F)(F)F
InChi [?]:
InChI=1/C12H8F3N2O2S/c13-12(14,15)9-3-1-5-11(7-9)20(18,19)17-10-4-2-6-16-8-10/h1-8H/q-1
InChi Info:
AuxInfo=1/0/N:1,13,2,12,6,14,4,16,3,11,5,17,18,19,20,15,10,8,9,7/E:(13,14,15)(18,19)/CRV:17-1,20.6/rA:20nCCCCCCSOON-CCCCNCCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8F3N2O2S- |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.8163 |
Area: | 440.56 |
Solvation: | -33.8303 |
Coulombic: | 0.560071 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 301.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.23 |
LogP (Chemaxon): | 0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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