Chemical ID: 7289361

CCOC(=O)c1cc(cc(c1)NS(=O)(=O)c2ccc(c(c2F)F)F)C(=O)OCC
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

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Experimental Annotations

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Descriptor Annotations

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