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Chemical ID: 4245725
Chemical ID:
4245725
Name [?]:
2-phenylsulfonyl-1-(1-piperidyl)ethanone
SMILES [?]:
c1ccc(cc1)S(=O)(=O)CC(=O)N2CCCCC2
InChi [?]:
InChI=1/C13H17NO3S/c15-13(14-9-5-2-6-10-14)11-18(16,17)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChi Info:
AuxInfo=1/0/N:1,16,2,6,15,17,3,5,14,18,10,4,11,13,12,8,9,7/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:18.6/rA:18nCCCCCCSOOCCONCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.72845 |
Area: | 442.777 |
Solvation: | -4.34098 |
Coulombic: | -18.5116 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.345 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.46 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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