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Chemical ID: 7289359
Chemical ID:
7289359
Name [?]:
diethyl 5-(2,6-difluorophenyl)sulfonylaminobenzene-1,3-dicarboxylate
SMILES [?]:
CCOC(=O)c1cc(cc(c1)NS(=O)(=O)c2c(cccc2F)F)C(=O)OCC
InChi [?]:
InChI=1/C18H17F2NO6S/c1-3-26-17(22)11-8-12(18(23)27-4-2)10-13(9-11)21-28(24,25)16-14(19)6-5-7-15(16)20/h5-10,21H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,19,18,20,7,11,9,6,8,10,17,21,16,4,24,23,22,12,5,25,14,15,3,26,13/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:28.6/rA:28nCCOCOCCCCCCNSOOCCCCCCFFCOOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;d13;s13;s16;d17;s18;d19;d16s20;s21;s17;s8;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F2NO6S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22253 |
Area: | 600.742 |
Solvation: | -5.79603 |
Coulombic: | -56.4204 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.76 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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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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