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Chemical ID: 6724258
Chemical ID:
6724258
Name [?]:
4-methyl-3-[(4-methyl-1-piperidyl)sulfonyl]benzoate
SMILES [?]:
Cc1ccc(cc1S(=O)(=O)N2CCC(CC2)C)C(=O)[O-]
InChi [?]:
InChI=1/C14H19NO4S/c1-10-5-7-15(8-6-10)20(18,19)13-9-12(14(16)17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:17,1,3,4,13,15,12,16,6,14,2,5,7,18,11,19,20,9,10,8/E:(5,6)(7,8)(16,17)(18,19)/CRV:20.6/rA:20nCCCCCCCSOONCCCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18NO4S- |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.6595 |
Area: | 459.162 |
Solvation: | -43.1386 |
Coulombic: | -9.17756 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.363 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.84 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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