Chemical ID: 3996216

c1c(cc(c(c1F)S(=O)(=O)NCC(=O)O)Br)F
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

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