4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline

C26H20N2O5S2 — CID 59741877

IUPAC4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline
SMILESCOOOSc1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(C)(=O)=O)cc4)ccnc23)cc1
InChIInChI=1S/C26H20N2O5S2/c1-31-32-33-34-19-7-3-17(4-8-19)21-13-15-27-25-23(21)11-12-24-22(14-16-28-26(24)25)18-5-9-20(10-6-18)35(2,29)30/h3-16H,1-2H3
InChIKeyHLPZQORNWNXQAR-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.04
Rot. Bonds7

About 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline

4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline (PubChem CID 59741877) has the molecular formula C26H20N2O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline
PubChem CID59741877
Molecular FormulaC26H20N2O5S2
Molecular Weight504.59 g/mol
Exact Mass504.08
IUPAC Name4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline
SMILESCOOOSc1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(C)(=O)=O)cc4)ccnc23)cc1
InChIInChI=1S/C26H20N2O5S2/c1-31-32-33-34-19-7-3-17(4-8-19)21-13-15-27-25-23(21)11-12-24-22(14-16-28-26(24)25)18-5-9-20(10-6-18)35(2,29)30/h3-16H,1-2H3
InChIKeyHLPZQORNWNXQAR-UHFFFAOYSA-N
XLogP6.04
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 59741904
N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride
CID 158718415
1,8-diphenyl-4,5-dihydrophenanthrene-4,5-diide;4,7-diphenyl-1,10-phenanthroline;4-(4-methoxyperoxysulfanylphenyl)-7-phenyl-1,10-phenanthroline;ruthenium(2+)
CID 59741897
disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate
CID 22056818
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline
CID 57357110
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline
CID 68876399
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid
CID 159467781
1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451274

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline?
The IUPAC name of 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline (CID 59741877) is 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline is COOOSc1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(C)(=O)=O)cc4)ccnc23)cc1.
What is the InChIKey of 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline?
The InChIKey is HLPZQORNWNXQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S2/c1-31-32-33-34-19-7-3-17(4-8-19)21-13-15-27-25-23(21)11-12-24-22(14-16-28-26(24)25)18-5-9-20(10-6-18)35(2,29)30/h3-16H,1-2H3.
What are the key properties of 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline?
4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline has a molecular weight of 504.59 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 59741877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).