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Chemical ID: 7289361
Chemical ID:
7289361
Name [?]:
diethyl 5-(2,3,4-trifluorophenyl)sulfonylaminobenzene-1,3-dicarboxylate
SMILES [?]:
CCOC(=O)c1cc(cc(c1)NS(=O)(=O)c2ccc(c(c2F)F)F)C(=O)OCC
InChi [?]:
InChI=1/C18H16F3NO6S/c1-3-27-17(23)10-7-11(18(24)28-4-2)9-12(8-10)22-29(25,26)14-6-5-13(19)15(20)16(14)21/h5-9,22H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,28,18,17,7,11,9,6,8,10,19,16,20,21,4,25,24,23,22,12,5,26,14,15,3,27,13/E:(1,2)(3,4)(8,9)(10,11)(17,18)(23,24)(25,26)(27,28)/CRV:29.6/rA:29nCCOCOCCCCCCNSOOCCCCCCFFFCOOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;d13;s13;s16;d17;s18;d19;d16s20;s21;s20;s19;s8;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F3NO6S |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81851 |
Area: | 614.827 |
Solvation: | -6.55216 |
Coulombic: | -59.0681 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.92 |
LogP (Chemaxon): | 2.81 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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