About bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate
bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate (PubChem CID 158028514) has the molecular formula C113H93Br6O14S6+5
and a molecular weight of 2346.80 g/mol. Its IUPAC name is bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate.
Molecular Properties
| Compound Name | bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate |
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| PubChem CID | 158028514 |
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| Molecular Formula | C113H93Br6O14S6+5 |
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| Molecular Weight | 2346.80 g/mol |
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| Exact Mass | 2339.00 |
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| IUPAC Name | bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate |
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| SMILES | CC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)Br)cc2)cc1.CC(C)(Br)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)(Br)C(=O)Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.CC(C)(Br)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1.CC(C)(Br)C(=O)Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1 |
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| InChI | InChI=1S/C24H21Br2O4S.C23H18BrO3S.C22H18BrO3S.C22H18BrO2S2.C22H18BrO2S/c1-16(25)23(27)29-18-8-12-21(13-9-18)31(20-6-4-3-5-7-20)22-14-10-19(11-15-22)30-24(28)17(2)26;1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28;2*1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)26-19-12-5-3-10-17(19)18-11-4-6-13-20(18)26/h3-17H,1-2H3;3-14H,1-2H3;2*3-14H,1-2H3;3-14H,1-2H3/q5*+1 |
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| InChIKey | FGWWDWVPULYXEO-UHFFFAOYSA-N |
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| XLogP | 31.43 |
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| TPSA | 184.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 139 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2346.80 |
| LogP ≤ 5 | 31.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Analyze bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate?
The IUPAC name of bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate (CID 158028514) is bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate.
What is the SMILES notation for bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate?
The canonical SMILES for bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate is CC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)Br)cc2)cc1.CC(C)(Br)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)(Br)C(=O)Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.CC(C)(Br)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1.CC(C)(Br)C(=O)Oc1cccc([S+]2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate?
The InChIKey is FGWWDWVPULYXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2O4S.C23H18BrO3S.C22H18BrO3S.C22H18BrO2S2.C22H18BrO2S/c1-16(25)23(27)29-18-8-12-21(13-9-18)31(20-6-4-3-5-7-20)22-14-10-19(11-15-22)30-24(28)17(2)26;1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28;2*1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)26-19-12-5-3-10-17(19)18-11-4-6-13-20(18)26/h3-17H,1-2H3;3-14H,1-2H3;2*3-14H,1-2H3;3-14H,1-2H3/q5*+1.
What are the key properties of bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate?
bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate has a molecular weight of 2346.80 g/mol, XLogP of 31.43, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate is sourced from PubChem (CID 158028514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).