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

C14H9F3N2O3S — CID 21250019

IUPAC3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one
SMILESO=C1c2ccc3cccnc3c2N=CC1S(=O)(=O)CC(F)(F)F
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/h1-6,10H,7H2
InChIKeyZRQFTWVPYMQJJF-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.48
Rot. Bonds2

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

3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one (PubChem CID 21250019) has the molecular formula C14H9F3N2O3S and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one
PubChem CID21250019
Molecular FormulaC14H9F3N2O3S
Molecular Weight342.30 g/mol
Exact Mass342.03
IUPAC Name3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one
SMILESO=C1c2ccc3cccnc3c2N=CC1S(=O)(=O)CC(F)(F)F
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/h1-6,10H,7H2
InChIKeyZRQFTWVPYMQJJF-UHFFFAOYSA-N
XLogP2.48
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 21250114
CID 21250114
CID 50744417
CID 50744417
CID 9927416
CID 9927416
CID 11669248
CID 11669248
CID 15407858
CID 15407858
CID 21250058
CID 21250058
CID 21250095
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CID 58143970
CID 58143970

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one (CID 21250019) is 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one is O=C1c2ccc3cccnc3c2N=CC1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
The InChIKey is ZRQFTWVPYMQJJF-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/h1-6,10H,7H2.
What are the key properties of 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one has a molecular weight of 342.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfonyl)-3H-1,10-phenanthrolin-4-one is sourced from PubChem (CID 21250019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).