92050-35-6
1,1'-BIS(4-SULFOPHENYL)-5,5'-DIHYDROXY-3,3',A-TRIMETHYLPYRAZOLO-4,4'-TRIMETHINE OXONOLE TRIPOTASSIUM SALT
Name1,1'-BIS(4-SULFOPHENYL)-5,5'-DIHYDROXY-3,3',A-TRIMETHYLPYRAZOLO-4,4'-TRIMETHINE OXONOLE TRIPOTASSIUM SALT
FormulaC24 H19 N4 O8 S2 . 3 K
1Identification
【Name】
1,1'-BIS(4-SULFOPHENYL)-5,5'-DIHYDROXY-3,3',A-TRIMETHYLPYRAZOLO-4,4'-TRIMETHINE OXONOLE TRIPOTASSIUM SALT
【CAS】
【MDL】
MFCD00142687
【English Synonyms】
【Formula】
C24 H19 N4 O8 S2 . 3 K
【MolWeight】
672.86
【Inchi】
InChI=1S/C24H22N4O8S2.3K/c1-14(22-16(3)26-28(24(22)30)18-7-11-20(12-8-18)38(34,35)36)4-13-21-15(2)25-27(23(21)29)17-5-9-19(10-6-17)37(31,32)33;;;/h4-13,30H,1-3H3,(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/b14-4+,21-13+;;;
【InChIKey】
InChIKey=HVXWBPOJTPTZFA-FRWVLNRTSA-K
【SMILES】
Cc1c(c(n(n1)c2ccc(cc2)S(=O)(=O)[O-])[O-])/C(=C/C=C/3\C(=NN(C3=O)c4ccc(cc4)S(=O)(=O)[O-])C)/C.[K+].[K+].[K+]
【MOL File】
1,1'-BIS(4-SULFOPHEN….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:12
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1,1'-BIS(4-SULFOPHENYL)-5,5'-DIHYDROXY-3,3',A-TRIMETHYLPYRAZOLO-4,4'-TRIMETHINE OXONOLE TRIPOTASSIUM SALT.cml