C176H170I7O28S7+7 — CID 160838368
[4-[2-(2-iodoacetyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[3-(2-iodo-2-methylpropanoyl)oxypropoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-(4-methylphenyl)-phenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-phenyl-(4-propan-2-ylphenyl)sulfanium (PubChem CID 160838368) has the molecular formula C176H170I7O28S7+7 and a molecular weight of 3846.06 g/mol. Its IUPAC name is [4-[2-(2-iodoacetyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[3-(2-iodo-2-methylpropanoyl)oxypropoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-(4-methylphenyl)-phenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-phenyl-(4-propan-2-ylphenyl)sulfanium.
| Compound Name | [4-[2-(2-iodoacetyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[3-(2-iodo-2-methylpropanoyl)oxypropoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-(4-methylphenyl)-phenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-phenyl-(4-propan-2-ylphenyl)sulfanium |
|---|---|
| PubChem CID | 160838368 |
| Molecular Formula | C176H170I7O28S7+7 |
| Molecular Weight | 3846.06 g/mol |
| Exact Mass | 3843.32 |
| IUPAC Name | [4-[2-(2-iodoacetyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[3-(2-iodo-2-methylpropanoyl)oxypropoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-(4-methylphenyl)-phenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxycarbonyl]phenyl]-phenyl-(4-propan-2-ylphenyl)sulfanium |
| SMILES | CC(C)(I)C(=O)OCCCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCOC(=O)c1ccc([S+](c2ccccc2)c2ccc(C(C)C)cc2)cc1.CC(I)C(=O)OCCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(=O)OCCOC(=O)C(C)I)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C(=O)OCCOC(=O)C(C)I)cc2)cc1.O=C(CI)OCCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C27H28IO4S.2C26H26IO4S.2C25H24IO4S.C24H22IO4S.C23H20IO4S/c1-19(2)21-9-13-24(14-10-21)33(23-7-5-4-6-8-23)25-15-11-22(12-16-25)27(30)32-18-17-31-26(29)20(3)28;1-18-4-10-22(11-5-18)32(23-12-6-19(2)7-13-23)24-14-8-21(9-15-24)26(29)31-17-16-30-25(28)20(3)27;1-26(2,27)25(29)31-19-9-18-30-24(28)20-14-16-23(17-15-20)32(21-10-5-3-6-11-21)22-12-7-4-8-13-22;1-25(2,26)24(28)30-18-17-29-23(27)19-13-15-22(16-14-19)31(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-18-8-12-22(13-9-18)31(21-6-4-3-5-7-21)23-14-10-20(11-15-23)25(28)30-17-16-29-24(27)19(2)26;1-18(25)23(26)28-16-17-29-24(27)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;24-17-22(25)27-15-16-28-23(26)18-11-13-21(14-12-18)29(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h4-16,19-20H,17-18H2,1-3H3;4-15,20H,16-17H2,1-3H3;3-8,10-17H,9,18-19H2,1-2H3;3-16H,17-18H2,1-2H3;3-15,19H,16-17H2,1-2H3;2-15,18H,16-17H2,1H3;1-14H,15-17H2/q7*+1 |
| InChIKey | SHRUYKODUBXQTF-UHFFFAOYSA-N |
| XLogP | 39.97 |
| TPSA | 368.20 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 218 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3846.06 |
| LogP ≤ 5 | 39.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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