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Chemical ID: 6721311
Chemical ID:
6721311
Name [?]:
methyl 2-fluoro-5-[(4-methyl-1-piperidyl)sulfonyl]benzoate
SMILES [?]:
CC1CCN(CC1)S(=O)(=O)c2ccc(c(c2)C(=O)OC)F
InChi [?]:
InChI=1/C14H18FNO4S/c1-10-5-7-16(8-6-10)21(18,19)11-3-4-13(15)12(9-11)14(17)20-2/h3-4,9-10H,5-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,12,13,3,7,4,6,16,2,11,15,14,17,21,5,18,9,10,19,8/E:(5,6)(7,8)(18,19)/CRV:21.6/rA:21nCCCCNCCSOOCCCCCCCOOCF/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s17;s19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18FNO4S |
All Atoms: | 39 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.98615 |
Area: | 477.948 |
Solvation: | -3.96255 |
Coulombic: | -29.0447 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 315.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.58 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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