ChemDB: Chemical Search
Download
Chemical ID: 4066144
Chemical ID:
4066144
Name [?]:
4-(4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
SMILES [?]:
c1cc(ccc1F)S(=O)(=O)N2CCN(CC2)C=O
InChi [?]:
InChI=1/C11H13FN2O3S/c12-10-1-3-11(4-2-10)18(16,17)14-7-5-13(9-15)6-8-14/h1-4,9H,5-8H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,13,15,12,16,17,6,3,7,14,11,18,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:18.6/rA:18nCCCCCCFSOONCCNCCCO/rB:s1;d2;s3;d4;d1s5;s6;s3;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13FN2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26152 |
Area: | 422.837 |
Solvation: | -4.30941 |
Coulombic: | -24.8923 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.47 |
LogP (Chemaxon): | 0.32 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|