ETHYL N,N'-SULFINYL-BIS[2-(4-PHENOXYPHENOXY)ETHYL CARBARNATE]

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HCURRXLEKQOBKA-UHFFFAOYSA-N
Smiles CCOC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)S(=O)N(CCOc3ccc(Oc4ccccc4)cc3)C(=O)OCC
InChI
InChI=1S/C34H36N2O9S/c1-3-40-33(37)35(23-25-42-27-15-19-31(20-16-27)44-29-11-7-5-8-12-29)46(39)36(34(38)41-4-2)24-26-43-28-17-21-32(22-18-28)45-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H36N2O9S
Molecular Weight 648.72
AlogP 7.3
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 18.0
Polar Surface Area 132.28
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2268829
PubChem 189316
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