Chemical ID: 6702424

CC(C(=O)[O-])NS(=O)(=O)c1cccc(c1)C(F)(F)F
Chemical ID:
6702424
Name [?]:
2-[3-(trifluoromethyl)phenyl]sulfonylaminopropanoate
SMILES [?]:
CC(C(=O)[O-])NS(=O)(=O)c1cccc(c1)C(F)(F)F
InChi [?]:
InChI=1/C10H10F3NO4S/c1-6(9(15)16)14-19(17,18)8-4-2-3-7(5-8)10(11,12)13/h2-6,14H,1H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,12,13,11,15,2,14,10,3,16,17,18,19,6,4,5,8,9,7/E:(11,12,13)(15,16)(17,18)/CRV:19.6/rA:19cCCCOO-NSOOCCCCCCCFFF/rB:s1;s2;d3;s3;s2;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9F3NO4S-
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:-31.1115
Area:431.74
Solvation:-41.905
Coulombic:-33.8415
Bond Count [?]
All:19
Single:13
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:296.244
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.22
LogP (Chemaxon):1.89

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Descriptor Annotations

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