DISODIUM 2,5-DICHLORO-4-[4-[[5-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDYL)AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key WMBXJBZJIQZZKE-UHFFFAOYSA-N
Smiles [Na+].[Na+].CC1=NN(C(=O)C1N=Nc2cc(Nc3nc(F)nc(F)c3Cl)ccc2[S]([O-])(=O)=O)c4cc(Cl)c(cc4Cl)[S]([O-])(=O)=O
InChI
InChI=1S/C20H12Cl3F2N7O7S2/c1-7-16(19(33)32(31-7)12-5-10(22)14(6-9(12)21)41(37,38)39)30-29-11-4-8(2-3-13(11)40(34,35)36)26-18-15(23)17(24)27-20(25)28-18/h2-6,16H,1H3,(H,26,27,28)(H,34,35,36)(H,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12Cl3F2N7O7S2
Molecular Weight 668.93
AlogP 4.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 207.17
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 72379-41-0
NORMAN SUSDAT
CONTENTS