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Chemical ID: 3966471
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
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Experimental Annotations
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Descriptor Annotations
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