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 ZPEKUVPVLVJQLQ-CSKMKTBNSA-N
Smiles COc1cc(cc(OC)c1OS(=O)(=O)c2ccc(Cl)cc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35
InChI
InChI=1S/C27H23ClO9S/c1-32-22-9-15(10-23(33-2)26(22)37-38(30,31)18-5-3-17(28)4-6-18)24-19-11-21-20(35-13-36-21)8-14(19)7-16-12-34-27(29)25(16)24/h3-6,8-11,16,24-25H,7,12-13H2,1-2H3/t16-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H23ClO9S
Molecular Weight 558.98
AlogP 5.02
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 114.97
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2251806
PubChem 76308258