Chemical ID: 4256941

CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)O
Chemical ID:
4256941
Name [?]:
4-[(2-methyl-1-piperidyl)sulfonyl]benzoic acid
SMILES [?]:
CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C13H17NO4S/c1-10-4-2-3-9-14(10)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8,10H,2-4,9H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,13,15,12,16,6,2,14,11,17,7,18,19,9,10,8/E:(5,6)(7,8)(15,16)(17,18)/CRV:19.6/rA:19cCCCCCCNSOOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17NO4S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:2
ZAP Information [?]
Total:8.42157
Area:439.003
Solvation:-2.55349
Coulombic:-35.3267
Bond Count [?]
All:20
Single:14
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:283.344
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.05
LogP (Chemaxon):1.82

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