C141H131F11O21S6+6 — CID 165076353
[2,6-bis(trifluoromethyl)phenyl]-(2-ethoxycarbonylphenyl)-phenylsulfanium;(2-ethoxycarbonylphenyl)-bis(4-fluorophenyl)sulfanium;(2-ethoxycarbonylphenyl)-[4-(2-methoxy-2-oxoethoxy)phenyl]-phenylsulfanium;(2-ethoxycarbonylphenyl)-[4-(3-methoxypropoxy)phenyl]-phenylsulfanium;[4-(2-hydroxyethoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-methoxycarbonylphenyl)-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-phenylsulfanium (PubChem CID 165076353) has the molecular formula C141H131F11O21S6+6 and a molecular weight of 2562.96 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-(2-ethoxycarbonylphenyl)-phenylsulfanium;(2-ethoxycarbonylphenyl)-bis(4-fluorophenyl)sulfanium;(2-ethoxycarbonylphenyl)-[4-(2-methoxy-2-oxoethoxy)phenyl]-phenylsulfanium;(2-ethoxycarbonylphenyl)-[4-(3-methoxypropoxy)phenyl]-phenylsulfanium;[4-(2-hydroxyethoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-methoxycarbonylphenyl)-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-phenylsulfanium.
| Compound Name | [2,6-bis(trifluoromethyl)phenyl]-(2-ethoxycarbonylphenyl)-phenylsulfanium;(2-ethoxycarbonylphenyl)-bis(4-fluorophenyl)sulfanium;(2-ethoxycarbonylphenyl)-[4-(2-methoxy-2-oxoethoxy)phenyl]-phenylsulfanium;(2-ethoxycarbonylphenyl)-[4-(3-methoxypropoxy)phenyl]-phenylsulfanium;[4-(2-hydroxyethoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-methoxycarbonylphenyl)-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-phenylsulfanium |
|---|---|
| PubChem CID | 165076353 |
| Molecular Formula | C141H131F11O21S6+6 |
| Molecular Weight | 2562.96 g/mol |
| Exact Mass | 2560.73 |
| IUPAC Name | [2,6-bis(trifluoromethyl)phenyl]-(2-ethoxycarbonylphenyl)-phenylsulfanium;(2-ethoxycarbonylphenyl)-bis(4-fluorophenyl)sulfanium;(2-ethoxycarbonylphenyl)-[4-(2-methoxy-2-oxoethoxy)phenyl]-phenylsulfanium;(2-ethoxycarbonylphenyl)-[4-(3-methoxypropoxy)phenyl]-phenylsulfanium;[4-(2-hydroxyethoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-methoxycarbonylphenyl)-[4-(2-methoxyethoxy)-3,5-dimethylphenyl]-phenylsulfanium |
| SMILES | CCOC(=O)c1ccccc1[S+](c1ccc(F)cc1)c1ccc(F)cc1.CCOC(=O)c1ccccc1[S+](c1ccccc1)c1c(C(F)(F)F)cccc1C(F)(F)F.CCOC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(OCC(=O)OC)cc1.CCOC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(OCCCOC)cc1.COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2C(=O)OC)cc1C.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OCCO)cc1 |
| InChI | InChI=1S/2C25H27O4S.C24H23O5S.C23H17F6O2S.C23H20F3O4S.C21H17F2O2S/c1-18-16-21(17-19(2)24(18)29-15-14-27-3)30(20-10-6-5-7-11-20)23-13-9-8-12-22(23)25(26)28-4;1-3-28-25(26)23-12-7-8-13-24(23)30(21-10-5-4-6-11-21)22-16-14-20(15-17-22)29-19-9-18-27-2;1-3-28-24(26)21-11-7-8-12-22(21)30(19-9-5-4-6-10-19)20-15-13-18(14-16-20)29-17-23(25)27-2;1-2-31-21(30)16-11-6-7-14-19(16)32(15-9-4-3-5-10-15)20-17(22(24,25)26)12-8-13-18(20)23(27,28)29;24-23(25,26)16-30-22(28)20-8-4-5-9-21(20)31(18-6-2-1-3-7-18)19-12-10-17(11-13-19)29-15-14-27;1-2-25-21(24)19-5-3-4-6-20(19)26(17-11-7-15(22)8-12-17)18-13-9-16(23)10-14-18/h5-13,16-17H,14-15H2,1-4H3;4-8,10-17H,3,9,18-19H2,1-2H3;4-16H,3,17H2,1-2H3;3-14H,2H2,1H3;1-13,27H,14-16H2;3-14H,2H2,1H3/q6*+1 |
| InChIKey | UJGAHZDBKVRNQE-UHFFFAOYSA-N |
| XLogP | 32.20 |
| TPSA | 259.71 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 179 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2562.96 |
| LogP ≤ 5 | 32.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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