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Chemical ID: 3990635
Chemical ID:
3990635
Name [?]:
4-bromo-3-[(4-methyl-1-piperidyl)sulfonyl]benzoic acid
SMILES [?]:
CC1CCN(CC1)S(=O)(=O)c2cc(ccc2Br)C(=O)O
InChi [?]:
InChI=1/C13H16BrNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,14,15,3,7,4,6,12,2,13,16,11,18,17,5,19,20,9,10,8/E:(4,5)(6,7)(16,17)(18,19)/CRV:20.6/rA:20nCCCCNCCSOOCCCCCCBrCOO/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;s11;d12;s13;d14;d11s15;s16;s13;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16BrNO4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75421 |
Area: | 459.099 |
Solvation: | -2.72327 |
Coulombic: | -34.6822 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.24 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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