Chemical ID: 6728098

CCC(C(=O)[O-])NS(=O)(=O)c1ccc(cc1)C
Chemical ID:
6728098
Name [?]:
2-(p-tolylsulfonylamino)butanoate
SMILES [?]:
CCC(C(=O)[O-])NS(=O)(=O)c1ccc(cc1)C
InChi [?]:
InChI=1/C11H15NO4S/c1-3-10(11(13)14)12-17(15,16)9-6-4-8(2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,2,13,15,12,16,14,11,3,4,7,5,6,9,10,8/E:(4,5)(6,7)(13,14)(15,16)/CRV:17.6/rA:17cCCCCOO-NSOOCCCCCCC/rB:s1;s2;s3;d4;s4;s3;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H14NO4S-
All Atoms:31
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:-31.3321
Area:412.793
Solvation:-41.6519
Coulombic:-15.2923
Bond Count [?]
All:17
Single:11
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:256.299
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.09
LogP (Chemaxon):1.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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