europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate

C17H11EuF3O6S — CID 177066364

IUPACeuropium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate
SMILESO.O.O=C(c1c(O)c2ccc3sc4ccccc4c3c2oc1=O)C(F)(F)F.[Eu]
InChIInChI=1S/C17H7F3O4S.Eu.2H2O/c18-17(19,20)15(22)12-13(21)8-5-6-10-11(14(8)24-16(12)23)7-3-1-2-4-9(7)25-10;;;/h1-6,21H;;2*1H2
InChIKeyLINIOZSOXBZVSL-UHFFFAOYSA-N
MW552.29 g/mol
LogP2.96
Rot. Bonds1

About europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate

europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate (PubChem CID 177066364) has the molecular formula C17H11EuF3O6S and a molecular weight of 552.29 g/mol. Its IUPAC name is europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate.

Molecular Properties

Compound Nameeuropium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate
PubChem CID177066364
Molecular FormulaC17H11EuF3O6S
Molecular Weight552.29 g/mol
Exact Mass552.94
IUPAC Nameeuropium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate
SMILESO.O.O=C(c1c(O)c2ccc3sc4ccccc4c3c2oc1=O)C(F)(F)F.[Eu]
InChIInChI=1S/C17H7F3O4S.Eu.2H2O/c18-17(19,20)15(22)12-13(21)8-5-6-10-11(14(8)24-16(12)23)7-3-1-2-4-9(7)25-10;;;/h1-6,21H;;2*1H2
InChIKeyLINIOZSOXBZVSL-UHFFFAOYSA-N
XLogP2.96
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one
CID 177066006
bis(diphenylphosphorylbenzene);europium;4-hydroxy-8-phenoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 177066431
europium;4-hydroxy-7-(N-phenylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066602
diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzofuro[2,3-h]chromen-2-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene
CID 177066391
4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
CID 166464994
4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299727
1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
CID 177066013
4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile
CID 167299982
7-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;bis(diphenylphosphorylbenzene);europium
CID 177066659
bis(diphenylphosphorylbenzene);europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-7-(3,4,5-trifluoro-N-(3,4,5-trifluorophenyl)anilino)chromen-2-one
CID 177066285
7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299945
8-fluoro-4-hydroxy-2-oxo-N-phenylchromene-3-carboxamide
CID 54733251

Frequently Asked Questions

What is the IUPAC name of europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate?
The IUPAC name of europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate (CID 177066364) is europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate.
What is the SMILES notation for europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate?
The canonical SMILES for europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate is O.O.O=C(c1c(O)c2ccc3sc4ccccc4c3c2oc1=O)C(F)(F)F.[Eu].
What is the InChIKey of europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate?
The InChIKey is LINIOZSOXBZVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F3O4S.Eu.2H2O/c18-17(19,20)15(22)12-13(21)8-5-6-10-11(14(8)24-16(12)23)7-3-1-2-4-9(7)25-10;;;/h1-6,21H;;2*1H2.
What are the key properties of europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate?
europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate has a molecular weight of 552.29 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate is sourced from PubChem (CID 177066364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).