C200H143F21O23S12+6 — CID 157069595
[4-[4-(4-acetyloxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium;[4-(4-benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfanium;bis(4-fluorophenyl)-[4-[4-(4-hydroxybenzoyl)-2-methylphenyl]sulfanylphenyl]sulfanium;[4-[4-(2,4-dihydroxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-[4-[4-(2,3-dihydroxypropoxy)benzoyl]-2-fluorophenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium;[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium (PubChem CID 157069595) has the molecular formula C200H143F21O23S12+6 and a molecular weight of 3698.08 g/mol. Its IUPAC name is [4-[4-(4-acetyloxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium;[4-(4-benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfanium;bis(4-fluorophenyl)-[4-[4-(4-hydroxybenzoyl)-2-methylphenyl]sulfanylphenyl]sulfanium;[4-[4-(2,4-dihydroxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-[4-[4-(2,3-dihydroxypropoxy)benzoyl]-2-fluorophenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium;[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium.
| Compound Name | [4-[4-(4-acetyloxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium;[4-(4-benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfanium;bis(4-fluorophenyl)-[4-[4-(4-hydroxybenzoyl)-2-methylphenyl]sulfanylphenyl]sulfanium;[4-[4-(2,4-dihydroxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-[4-[4-(2,3-dihydroxypropoxy)benzoyl]-2-fluorophenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium;[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium |
|---|---|
| PubChem CID | 157069595 |
| Molecular Formula | C200H143F21O23S12+6 |
| Molecular Weight | 3698.08 g/mol |
| Exact Mass | 3694.63 |
| IUPAC Name | [4-[4-(4-acetyloxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium;[4-(4-benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfanium;bis(4-fluorophenyl)-[4-[4-(4-hydroxybenzoyl)-2-methylphenyl]sulfanylphenyl]sulfanium;[4-[4-(2,4-dihydroxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-[4-[4-(2,3-dihydroxypropoxy)benzoyl]-2-fluorophenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium;[4-[2-fluoro-4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-bis(3,4,5-trifluorophenyl)sulfanium |
| SMILES | CC(=O)Oc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(O)cc4)c4ccc(O)cc4)cc3)c(F)c2)cc1.Cc1cc(C(=O)c2ccc(O)cc2)ccc1Sc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(c1ccc(O)cc1)c1ccc(Sc2ccc([S+](c3cc(F)c(F)c(F)c3)c3cc(F)c(F)c(F)c3)cc2)c(F)c1.O=C(c1ccc(OCC(O)CO)cc1)c1ccc(Sc2ccc([S+](c3cc(F)c(F)c(F)c3)c3cc(F)c(F)c(F)c3)cc2)c(F)c1.O=C(c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)c(F)c1)c1ccc(O)cc1O.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccc(OCCOCCO)cc3)c3ccc(OCCOCCO)cc3)cc2)c(F)c1 |
| InChI | InChI=1S/C39H38FO7S2.C34H22F7O4S2.C33H23FO5S2.C32H22F2O2S2.C31H15F7O2S2.C31H19F3O3S2/c40-37-28-30(39(43)29-4-2-1-3-5-29)6-19-38(37)48-33-11-17-36(18-12-33)49(34-13-7-31(8-14-34)46-26-24-44-22-20-41)35-15-9-32(10-16-35)47-27-25-45-23-21-42;35-26-11-19(34(44)18-1-4-21(5-2-18)45-17-20(43)16-42)3-10-31(26)46-22-6-8-23(9-7-22)47(24-12-27(36)32(40)28(37)13-24)25-14-29(38)33(41)30(39)15-25;1-21(35)39-26-9-2-22(3-10-26)33(38)23-4-19-32(31(34)20-23)40-27-11-17-30(18-12-27)41(28-13-5-24(36)6-14-28)29-15-7-25(37)8-16-29;1-21-20-23(32(36)22-2-9-26(35)10-3-22)4-19-31(21)37-27-11-17-30(18-12-27)38(28-13-5-24(33)6-14-28)29-15-7-25(34)8-16-29;32-23-11-17(31(40)16-1-4-18(39)5-2-16)3-10-28(23)41-19-6-8-20(9-7-19)42(21-12-24(33)29(37)25(34)13-21)22-14-26(35)30(38)27(36)15-22;32-20-2-9-24(10-3-20)39(25-11-4-21(33)5-12-25)26-13-7-23(8-14-26)38-30-16-1-19(17-28(30)34)31(37)27-15-6-22(35)18-29(27)36/h1-19,28,41-42H,20-27H2;1-15,20,42-43H,16-17H2;2-20H,1H3,(H-,36,37);2-20H,1H3;1-15H;1-18H,(H-,35,36,37)/q2*+1;;;;/p+4 |
| InChIKey | ACGQIGMMUNKNLM-UHFFFAOYSA-R |
| XLogP | 47.88 |
| TPSA | 377.17 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 59 |
| Heavy Atoms | 256 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3698.08 |
| LogP ≤ 5 | 47.88 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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