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Chemical ID: 5326716
Chemical ID:
5326716
Name [?]:
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-phenylsulfonylphenyl)-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccccc2)(C(F)(F)F)O
InChi [?]:
InChI=1/C16H14F3NO4S/c1-15(22,16(17,18)19)14(21)20-11-7-9-13(10-8-11)25(23,24)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,7,11,8,10,6,15,9,3,2,21,22,23,24,5,4,25,13,14,12/E:(3,4)(5,6)(7,8)(9,10)(17,18,19)(23,24)/CRV:25.6/rA:25cCCCONCCCCCCSOOCCCCCCCFFFO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;d12;s12;s15;d16;s17;d18;d15s19;s2;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14F3NO4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23853 |
Area: | 526.694 |
Solvation: | -3.92882 |
Coulombic: | -62.7002 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.348 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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