sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

C21H18EuF3N2NaO5S2 — CID 58667433

IUPACsodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
SMILESCc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+]
InChIInChI=1S/C13H10N2O3S.C8H9F3O2S.Eu.Na/c1-8-4-6-14-12-9(8)2-3-10-11(18-19(16)17)5-7-15-13(10)12;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;/h2-7H,1H3,(H,16,17);1-3,5,7,12-13H,4H2;;/q;;;+1/p-1
InChIKeyFFMKFYUWJJPDAT-UHFFFAOYSA-M
MW674.47 g/mol
LogP1.36
Rot. Bonds5

About sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (PubChem CID 58667433) has the molecular formula C21H18EuF3N2NaO5S2 and a molecular weight of 674.47 g/mol. Its IUPAC name is sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

Molecular Properties

Compound Namesodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
PubChem CID58667433
Molecular FormulaC21H18EuF3N2NaO5S2
Molecular Weight674.47 g/mol
Exact Mass674.97
IUPAC Namesodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
SMILESCc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+]
InChIInChI=1S/C13H10N2O3S.C8H9F3O2S.Eu.Na/c1-8-4-6-14-12-9(8)2-3-10-11(18-19(16)17)5-7-15-13(10)12;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;/h2-7H,1H3,(H,16,17);1-3,5,7,12-13H,4H2;;/q;;;+1/p-1
InChIKeyFFMKFYUWJJPDAT-UHFFFAOYSA-M
XLogP1.36
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(5-Fluorobenzo[b]thiophen-3-yl)-3-(4-(quinolin-8-yl)piperazin-1-yl)propan-1-ol
CID 10112935
europium;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 20606805
Disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667399
Trisodium;europium;5-sulfinatooxy-2-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667402
Europium;hydroxy-oxo-[4-[7-(4-phosphonophenyl)-1,10-phenanthrolin-4-yl]phenoxy]phosphanium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667404
Disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-diol
CID 58667406
Disodium;[4-[2,9-bis(4-methylphenyl)-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667409
Disodium;[2,9-bis(4-methylphenyl)-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667413
Disodium;[2,9-dimethyl-7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667415
Disodium;europium;4-[7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667417
Europium;5-methyl-1,10-phenanthroline;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667422
Disodium;4-[2,9-dimethyl-7-(4-sulfinatooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667435

Frequently Asked Questions

What is the IUPAC name of sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The IUPAC name of sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (CID 58667433) is sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.
What is the SMILES notation for sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The canonical SMILES for sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is Cc1ccnc2c1ccc1c(OS(=O)[O-])ccnc12.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].
What is the InChIKey of sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The InChIKey is FFMKFYUWJJPDAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O3S.C8H9F3O2S.Eu.Na/c1-8-4-6-14-12-9(8)2-3-10-11(18-19(16)17)5-7-15-13(10)12;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;/h2-7H,1H3,(H,16,17);1-3,5,7,12-13H,4H2;;/q;;;+1/p-1.
What are the key properties of sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol has a molecular weight of 674.47 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;europium;(7-methyl-1,10-phenanthrolin-4-yl) sulfite;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is sourced from PubChem (CID 58667433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).