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Chemical ID: 6702376
Chemical ID:
6702376
Name [?]:
3-(3-chloro-4-fluoro-phenyl)sulfonylaminopropanoate
SMILES [?]:
c1cc(c(cc1S(=O)(=O)NCCC(=O)[O-])Cl)F
InChi [?]:
InChI=1/C9H9ClFNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,12,11,5,6,4,3,13,16,17,10,14,15,8,9,7/E:(13,14)(15,16)/CRV:17.6/rA:17nCCCCCCSOONCCCOO-ClF/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;d13;s13;s4;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8ClFNO4S- |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.2044 |
Area: | 441.24 |
Solvation: | -43.2354 |
Coulombic: | -15.5855 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.681 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.71 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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