Structure details of probe TP-051 and control TP-051n
| TP-051 | TP-051n | |
|---|---|---|
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| IUPAC name | 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid | 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethyl-phenyl]phenyl]methoxy]-2-fluoro-benzoic acid |
| Molecular weight | 526.18 g/mol | 498.15 g/mol |
| SMILES | Cc1cc(cc(C)c1c1cccc(COc2ccc(CCC(O)=O)c(c2)F)c1)OC1CCS(CC1)(=O)=O | Cc1cc(cc(C)c1c1cccc(COc2ccc(C(O)=O)c(c2)F)c1)OC1CCS(CC1)(=O)=O |
| InChi | InChI=1S/C29H31FO6S/c1-19-14-26(36-24-10-12-37(33,34)13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-35-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32) | InChI=1S/C27H27FO6S/c1-17-12-23(34-21-8-10-35(31,32)11-9-21)13-18(2)26(17)20-5-3-4-19(14-20)16-33-22-6-7-24(27(29)30)25(28)15-22/h3-7,12-15,21H,8-11,16H2,1-2H3,(H,29,30) |
| InChi key | RPAHCZZXEGWBDL-UHFFFAOYSA-N | OLFCZVVFPNDHIW-UHFFFAOYSA-N |
| Molecular formular | C29H31FO6S | C27H27FO6S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 9 | 7 |
| Number of hydrogen bond acceptors | 9 | 9 |
| Number of hydrogen bond donors | 1 | 1 |