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Chemical ID: 7205412
Chemical ID:
7205412
Name [?]:
2-methyl-5-[(4-methyl-1-piperidyl)sulfonyl]benzoate
SMILES [?]:
Cc1ccc(cc1C(=O)[O-])S(=O)(=O)N2CCC(CC2)C
InChi [?]:
InChI=1/C14H19NO4S/c1-10-5-7-15(8-6-10)20(18,19)12-4-3-11(2)13(9-12)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:20,1,3,4,16,18,15,19,6,17,2,5,7,8,14,9,10,12,13,11/E:(5,6)(7,8)(16,17)(18,19)/CRV:20.6/rA:20nCCCCCCCCOO-SOONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;d11;s11;s14;s15;s16;s17;s14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18NO4S- |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.3959 |
Area: | 472.146 |
Solvation: | -43.1996 |
Coulombic: | -8.97539 |
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: | 2.05 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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