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Chemical ID: 6702424
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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