2-硝基-5-(磺酸根硫烷基)苯酸二钠

127985-23-3

MFCD01939621

C40 H44 N2 O18 . 2 H2 O

876.813

InChI=1S/C40H44N2O18.2H2O/c1-12-6-18-25(32(51)22(12)38(55)41-10-21(45)46)24-16(9-17-26(33(24)52)29(48)15-7-14(56-5)8-19(43)23(15)28(17)47)30(49)36(18)59-40-35(54)37(27(42(3)4)13(2)58-40)60-39-34(53)31(50)20(44)11-57-39;;/h6-9,13,20,27,30-31,34-37,39-40,43-44,49-54H,10-11H2,1-5H3,(H,41,55)(H,45,46);2*1H2/t13-,20-,27+,30+,31+,34-,35-,36+,37+,39+,40+;;/m1../s1

InChIKey=MTAZDEJKNYAZJE-FMYDEXOUSA-N

Cc1cc2c(c(c1C(=O)NCC(=O)O)O)-c3c(cc4c(c3O)C(=O)c5cc(cc(c5C4=O)O)OC)[C@@H]([C@H]2O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)N(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O.O.O

pro_donors:10

pro_acceptors:20

XLogP3:2.0

Bulk/Fine:F