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Chemical ID: 4240490
Chemical ID:
4240490
Name [?]:
1,4-bis[(2-fluorophenyl)sulfonyl]piperazine
SMILES [?]:
c1ccc(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccccc3F
InChi [?]:
InChI=1/C16H16F2N2O4S2/c17-13-5-1-3-7-15(13)25(21,22)19-9-11-20(12-10-19)26(23,24)16-8-4-2-6-14(16)18/h1-8H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,23,2,22,6,24,3,21,12,16,13,15,5,25,4,20,7,26,11,14,9,10,18,19,8,17/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:25.6,26.6/rA:26nCCCCCCFSOONCCNCCSOOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;d17;s17;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16F2N2O4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.65992 |
Area: | 529.938 |
Solvation: | -4.58854 |
Coulombic: | -22.811 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.12 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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