3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one

C13H14F3NO3S — CID 13268936

IUPAC3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one
SMILESO=C1NCCCCC1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9-4-3-5-10(8-9)21(19,20)11-6-1-2-7-17-12(11)18/h3-5,8,11H,1-2,6-7H2,(H,17,18)
InChIKeyAJOVLHTVEHYTHL-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.15
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one

3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one (PubChem CID 13268936) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one
PubChem CID13268936
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one
SMILESO=C1NCCCCC1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9-4-3-5-10(8-9)21(19,20)11-6-1-2-7-17-12(11)18/h3-5,8,11H,1-2,6-7H2,(H,17,18)
InChIKeyAJOVLHTVEHYTHL-UHFFFAOYSA-N
XLogP2.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one (CID 13268936) is 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one is O=C1NCCCCC1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one?
The InChIKey is AJOVLHTVEHYTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)9-4-3-5-10(8-9)21(19,20)11-6-1-2-7-17-12(11)18/h3-5,8,11H,1-2,6-7H2,(H,17,18).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one?
3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one has a molecular weight of 321.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]sulfonylazepan-2-one is sourced from PubChem (CID 13268936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).