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Chemical ID: 4066100
Chemical ID:
4066100
Name [?]:
4-benzylsulfonylpiperazine-1-carbaldehyde
SMILES [?]:
c1ccc(cc1)CS(=O)(=O)N2CCN(CC2)C=O
InChi [?]:
InChI=1/C12H16N2O3S/c15-11-13-6-8-14(9-7-13)18(16,17)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,13,15,12,16,7,17,4,14,11,18,9,10,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:18.6/rA:18nCCCCCCCSOONCCNCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83878 |
Area: | 441.679 |
Solvation: | -4.20319 |
Coulombic: | -20.7233 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.3 |
LogP (Chemaxon): | 0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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