51987-57-6
8-ISOTHIOCYANATOPYRENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT
Name8-ISOTHIOCYANATOPYRENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT
FormulaC17 H6 N O9 S4 . 3 Na
1Identification
【Name】
8-ISOTHIOCYANATOPYRENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT
【CAS】
【MDL】
MFCD00083637
【English Synonyms】
【Formula】
C17 H6 N O9 S4 . 3 Na
【MolWeight】
565.466
【Inchi】
InChI=1S/C17H9NO9S4.3Na/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11;;;/h1-6H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3
【InChIKey】
InChIKey=CRDTZOSAGFUIQI-UHFFFAOYSA-K
【SMILES】
c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)[O-])N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
【MOL File】
8-ISOTHIOCYANATOPYRE….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:10
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
8-ISOTHIOCYANATOPYRENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT.cml