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Chemical ID: 6710681
Chemical ID:
6710681
Name [?]:
1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)[O-]
InChi [?]:
InChI=1/C13H17NO5S/c1-19-11-2-4-12(5-3-11)20(17,18)14-8-6-10(7-9-14)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,4,8,5,7,14,16,13,17,15,3,6,18,12,19,20,10,11,2,9/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/CRV:20.6/rA:20nCOCCCCCCSOONCCCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16NO5S- |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.494 |
Area: | 469.702 |
Solvation: | -45.2365 |
Coulombic: | -12.4096 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.46 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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