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Chemical ID: 6728098
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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