copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline

C34H28CuN4O4S — CID 139178779

IUPACcopper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline
SMILESCCOc1cccc(C=Nc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C22H21N2O4S.C12H8N2.Cu/c1-3-28-21-10-6-7-17(22(21)25)15-23-19-8-4-5-9-20(19)24-29(26,27)18-13-11-16(2)12-14-18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-15H,3H2,1-2H3,(H,23,25);1-8H;/q-1;;+2/p-1
InChIKeySKZJHZBICDIYDZ-UHFFFAOYSA-M
MW652.24 g/mol
LogP7.39
Rot. Bonds7

About copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline

copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline (PubChem CID 139178779) has the molecular formula C34H28CuN4O4S and a molecular weight of 652.24 g/mol. Its IUPAC name is copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline.

Molecular Properties

Compound Namecopper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline
PubChem CID139178779
Molecular FormulaC34H28CuN4O4S
Molecular Weight652.24 g/mol
Exact Mass651.11
IUPAC Namecopper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline
SMILESCCOc1cccc(C=Nc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C22H21N2O4S.C12H8N2.Cu/c1-3-28-21-10-6-7-17(22(21)25)15-23-19-8-4-5-9-20(19)24-29(26,27)18-13-11-16(2)12-14-18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-15H,3H2,1-2H3,(H,23,25);1-8H;/q-1;;+2/p-1
InChIKeySKZJHZBICDIYDZ-UHFFFAOYSA-M
XLogP7.39
TPSA118.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.24
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline?
The IUPAC name of copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline (CID 139178779) is copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline.
What is the SMILES notation for copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline?
The canonical SMILES for copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline is CCOc1cccc(C=Nc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline?
The InChIKey is SKZJHZBICDIYDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2O4S.C12H8N2.Cu/c1-3-28-21-10-6-7-17(22(21)25)15-23-19-8-4-5-9-20(19)24-29(26,27)18-13-11-16(2)12-14-18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-15H,3H2,1-2H3,(H,23,25);1-8H;/q-1;;+2/p-1.
What are the key properties of copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline?
copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline has a molecular weight of 652.24 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-ethoxy-6-[[2-(4-methylphenyl)sulfonylazanidylphenyl]iminomethyl]phenolate;1,10-phenanthroline is sourced from PubChem (CID 139178779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).