disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

C22H19EuF3N2Na2O8S3 — CID 58667399

About disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (PubChem CID 58667399) has the molecular formula C22H19EuF3N2Na2O8S3 and a molecular weight of 790.54 g/mol. Its IUPAC name is disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

Molecular Properties

• Compound Name: disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• PubChem CID: 58667399
• Molecular Formula: C22H19EuF3N2Na2O8S3
• Molecular Weight: 790.54 g/mol
• Exact Mass: 790.93
• IUPAC Name: disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
• SMILES: O=S(=O)([O-])Cc1ccnc2c1ccc1c(CS(=O)(=O)[O-])ccnc12.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+]
• InChI: InChI=1S/C14H12N2O6S2.C8H9F3O2S.Eu.2Na/c17-23(18,19)7-9-3-5-15-13-11(9)1-2-12-10(8-24(20,21)22)4-6-16-14(12)13;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h1-6H,7-8H2,(H,17,18,19)(H,20,21,22);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2
• InChIKey: WTOOFBIRDURPSQ-UHFFFAOYSA-L
• XLogP: -3.02
• TPSA: 180.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.54
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

The IUPAC name of disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (CID 58667399) is disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

What is the SMILES notation for disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

The canonical SMILES for disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is O=S(=O)([O-])Cc1ccnc2c1ccc1c(CS(=O)(=O)[O-])ccnc12.OC(CC(O)C(F)(F)F)c1cccs1.[Eu].[Na+].[Na+].

What is the InChIKey of disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

The InChIKey is WTOOFBIRDURPSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12N2O6S2.C8H9F3O2S.Eu.2Na/c17-23(18,19)7-9-3-5-15-13-11(9)1-2-12-10(8-24(20,21)22)4-6-16-14(12)13;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;/h1-6H,7-8H2,(H,17,18,19)(H,20,21,22);1-3,5,7,12-13H,4H2;;;/q;;;2*+1/p-2.

What are the key properties of disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?

disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol has a molecular weight of 790.54 g/mol, XLogP of -3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;europium;[7-(sulfonatomethyl)-1,10-phenanthrolin-4-yl]methanesulfonate;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is sourced from PubChem (CID 58667399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).