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Chemical ID: 3996216
Chemical ID:
3996216
Name [?]:
2-(2-bromo-4,6-difluoro-phenyl)sulfonylaminoacetic acid
SMILES [?]:
c1c(cc(c(c1F)S(=O)(=O)NCC(=O)O)Br)F
InChi [?]:
InChI=1/C8H6BrF2NO4S/c9-5-1-4(10)2-6(11)8(5)17(15,16)12-3-7(13)14/h1-2,12H,3H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:3,1,12,2,4,6,13,5,16,17,7,11,14,15,9,10,8/E:(13,14)(15,16)/CRV:17.6/rA:17nCCCCCCFSOONCCOOBrF/rB:s1;d2;s3;d4;d1s5;s6;s5;d8;d8;s8;s11;s12;d13;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6BrF2NO4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.99039 |
Area: | 402.016 |
Solvation: | -5.06001 |
Coulombic: | -41.9255 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 330.104 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.37 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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