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Chemical ID: 6710678
Chemical ID:
6710678
Name [?]:
1-(p-tolylsulfonyl)piperidine-4-carboxylate
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)[O-]
InChi [?]:
InChI=1/C13H17NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-8-6-11(7-9-14)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,13,15,12,16,2,14,5,17,11,18,19,9,10,8/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/CRV:19.6/rA:19nCCCCCCCSOONCCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16NO4S- |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.8032 |
Area: | 453.999 |
Solvation: | -44.1532 |
Coulombic: | -6.02422 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.98 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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