3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one

C14H9F3N2O3S — CID 15407858

IUPAC3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one
SMILESO=c1c(S(=O)(=O)CC(F)(F)F)c[nH]c2c1ccc1cccnc12
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)7-23(21,22)10-6-19-12-9(13(10)20)4-3-8-2-1-5-18-11(8)12/h1-6H,7H2,(H,19,20)
InChIKeyYOXJELBWMRWVQT-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.41
Rot. Bonds2

About 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one

3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one (PubChem CID 15407858) has the molecular formula C14H9F3N2O3S and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one
PubChem CID15407858
Molecular FormulaC14H9F3N2O3S
Molecular Weight342.30 g/mol
Exact Mass342.03
IUPAC Name3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one
SMILESO=c1c(S(=O)(=O)CC(F)(F)F)c[nH]c2c1ccc1cccnc12
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)7-23(21,22)10-6-19-12-9(13(10)20)4-3-8-2-1-5-18-11(8)12/h1-6H,7H2,(H,19,20)
InChIKeyYOXJELBWMRWVQT-UHFFFAOYSA-N
XLogP2.41
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one (CID 15407858) is 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one is O=c1c(S(=O)(=O)CC(F)(F)F)c[nH]c2c1ccc1cccnc12.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one?
The InChIKey is YOXJELBWMRWVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3S/c15-14(16,17)7-23(21,22)10-6-19-12-9(13(10)20)4-3-8-2-1-5-18-11(8)12/h1-6H,7H2,(H,19,20).
What are the key properties of 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one?
3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one has a molecular weight of 342.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfonyl)-1H-1,10-phenanthrolin-4-one is sourced from PubChem (CID 15407858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).