BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER

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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 BFJWYHKLEZOSSZ-JZVMGXJFSA-N
Smiles COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6ccccc6)[C@H]7COC(=O)[C@]27Cl
InChI
InChI=1S/C35H31ClO11S/c1-40-29-13-21(14-30(41-2)33(29)42-3)31-23-15-27-28(46-19-45-27)16-24(23)32(25-18-44-34(37)35(25,31)36)43-17-20-9-7-8-12-26(20)47-48(38,39)22-10-5-4-6-11-22/h4-16,25,31-32H,17-19H2,1-3H3/t25-,31-,32+,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H31ClO11S
Molecular Weight 695.13
AlogP 5.87
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 10.0
Polar Surface Area 133.43
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2252707
PubChem 76322828
CONTENTS