Chemical ID: 3966471

CS(=O)(=O)c1ccc(cc1)c2cc(sc2c3ccc(cc3)F)Br
Chemical ID:
3966471
Name [?]:
5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-thiophene
SMILES [?]:
CS(=O)(=O)c1ccc(cc1)c2cc(sc2c3ccc(cc3)F)Br
InChi [?]:
InChI=1/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,21,7,9,18,20,6,10,12,8,16,19,5,11,13,15,23,22,3,4,14,2/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:23.6/rA:23nCSOOCCCCCCCCCSCCCCCCCFBr/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d11s14;s15;s16;d17;s18;d19;d16s20;s19;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12BrFO2S2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.64169
Area:529.287
Solvation:-3.59049
Coulombic:-8.97382
Bond Count [?]
All:25
Single:15
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:411.31
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.95
LogP (Chemaxon):4.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue