Chemical ID: 3990635

CC1CCN(CC1)S(=O)(=O)c2cc(ccc2Br)C(=O)O
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

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