About disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 18342298) has the molecular formula C17H13Br2F2Na2O3PS
and a molecular weight of 572.11 g/mol. Its IUPAC name is disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.
Molecular Properties
| Compound Name | disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane |
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| PubChem CID | 18342298 |
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| Molecular Formula | C17H13Br2F2Na2O3PS |
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| Molecular Weight | 572.11 g/mol |
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| Exact Mass | 569.85 |
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| IUPAC Name | disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane |
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| SMILES | O=P([O-])([O-])C(F)(F)c1ccc(CSC/C=C/c2ccc(Br)cc2)cc1Br.[Na+].[Na+] |
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| InChI | InChI=1S/C17H15Br2F2O3PS.2Na/c18-14-6-3-12(4-7-14)2-1-9-26-11-13-5-8-15(16(19)10-13)17(20,21)25(22,23)24;;/h1-8,10H,9,11H2,(H2,22,23,24);;/q;2*+1/p-2/b2-1+;; |
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| InChIKey | BSZVLRNKCKMRTO-SEPHDYHBSA-L |
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| XLogP | -0.87 |
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| TPSA | 63.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.11 |
| LogP ≤ 5 | -0.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (CID 18342298) is disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is O=P([O-])([O-])C(F)(F)c1ccc(CSC/C=C/c2ccc(Br)cc2)cc1Br.[Na+].[Na+].
What is the InChIKey of disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is BSZVLRNKCKMRTO-SEPHDYHBSA-L. The full InChI is InChI=1S/C17H15Br2F2O3PS.2Na/c18-14-6-3-12(4-7-14)2-1-9-26-11-13-5-8-15(16(19)10-13)17(20,21)25(22,23)24;;/h1-8,10H,9,11H2,(H2,22,23,24);;/q;2*+1/p-2/b2-1+;;.
What are the key properties of disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 572.11 g/mol, XLogP of -0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 18342298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).