3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one

C13H7F3N2O3S — CID 21250058

IUPAC3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one
SMILESO=C1c2ccc3cccnc3c2N=CC1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H7F3N2O3S/c14-13(15,16)22(20,21)9-6-18-11-8(12(9)19)4-3-7-2-1-5-17-10(7)11/h1-6,9H
InChIKeyLCMWQHYNEMXENA-UHFFFAOYSA-N
MW328.27 g/mol
LogP2.44
Rot. Bonds1

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

3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one (PubChem CID 21250058) has the molecular formula C13H7F3N2O3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one
PubChem CID21250058
Molecular FormulaC13H7F3N2O3S
Molecular Weight328.27 g/mol
Exact Mass328.01
IUPAC Name3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one
SMILESO=C1c2ccc3cccnc3c2N=CC1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H7F3N2O3S/c14-13(15,16)22(20,21)9-6-18-11-8(12(9)19)4-3-7-2-1-5-17-10(7)11/h1-6,9H
InChIKeyLCMWQHYNEMXENA-UHFFFAOYSA-N
XLogP2.44
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
The IUPAC name of 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one (CID 21250058) is 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
The canonical SMILES for 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one is O=C1c2ccc3cccnc3c2N=CC1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
The InChIKey is LCMWQHYNEMXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3S/c14-13(15,16)22(20,21)9-6-18-11-8(12(9)19)4-3-7-2-1-5-17-10(7)11/h1-6,9H.
What are the key properties of 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one?
3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one has a molecular weight of 328.27 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)-3H-1,10-phenanthrolin-4-one is sourced from PubChem (CID 21250058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).