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Chemical ID: 6738558
Chemical ID:
6738558
Name [?]:
1H-pyridin-5-ylsulfonyl-[3-(trifluoromethyl)phenyl]-azanide
SMILES [?]:
c1cc(cc(c1)[N-]S(=O)(=O)c2ccc[nH+]c2)C(F)(F)F
InChi [?]:
InChI=1/C12H8F3N2O2S/c13-12(14,15)9-3-1-4-10(7-9)17-20(18,19)11-5-2-6-16-8-11/h1-8H/q-1/p+1
InChi Info:
AuxInfo=1/1/N:1,13,2,6,12,14,4,16,3,5,11,17,18,19,20,15,7,9,10,8/E:(13,14,15)(18,19)/CRV:17-1,20.6/rA:20nCCCCCCN-SOOCCCCN+CCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9F3N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.087 |
Area: | 441.101 |
Solvation: | -35.1145 |
Coulombic: | -17.9618 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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