About (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate
(2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate (PubChem CID 159032393) has the molecular formula C84H89ClO14S6
and a molecular weight of 1550.48 g/mol. Its IUPAC name is (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate.
Molecular Properties
| Compound Name | (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate |
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| PubChem CID | 159032393 |
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| Molecular Formula | C84H89ClO14S6 |
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| Molecular Weight | 1550.48 g/mol |
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| Exact Mass | 1548.43 |
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| IUPAC Name | (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate |
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| SMILES | CC(C)(C)Oc1ccccc1[S+](c1ccccc1)c1ccccc1.CC(C)(C)Oc1ccccc1[S+](c1ccccc1)c1ccccc1.CO.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.Oc1ccccc1[S+](c1ccccc1)c1ccccc1.[Cl-] |
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| InChI | InChI=1S/2C22H23OS.C18H14OS.3C7H8O3S.CH4O.ClH.H2O/c2*1-22(2,3)23-20-16-10-11-17-21(20)24(18-12-6-4-7-13-18)19-14-8-5-9-15-19;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;3*1-6-2-4-7(5-3-6)11(8,9)10;1-2;;/h2*4-17H,1-3H3;1-14H;3*2-5H,1H3,(H,8,9,10);2H,1H3;1H;1H2/q2*+1;;;;;;;/p-2 |
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| InChIKey | ZILVULAOQVYPBI-UHFFFAOYSA-L |
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| XLogP | 15.23 |
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| TPSA | 259.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 105 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1550.48 |
| LogP ≤ 5 | 15.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate?
The IUPAC name of (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate (CID 159032393) is (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate.
What is the SMILES notation for (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate?
The canonical SMILES for (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate is CC(C)(C)Oc1ccccc1[S+](c1ccccc1)c1ccccc1.CC(C)(C)Oc1ccccc1[S+](c1ccccc1)c1ccccc1.CO.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.Oc1ccccc1[S+](c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate?
The InChIKey is ZILVULAOQVYPBI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23OS.C18H14OS.3C7H8O3S.CH4O.ClH.H2O/c2*1-22(2,3)23-20-16-10-11-17-21(20)24(18-12-6-4-7-13-18)19-14-8-5-9-15-19;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;3*1-6-2-4-7(5-3-6)11(8,9)10;1-2;;/h2*4-17H,1-3H3;1-14H;3*2-5H,1H3,(H,8,9,10);2H,1H3;1H;1H2/q2*+1;;;;;;;/p-2.
What are the key properties of (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate?
(2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate has a molecular weight of 1550.48 g/mol, XLogP of 15.23, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate is sourced from PubChem (CID 159032393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).