phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone

C13H10F3NO3S — CID 162419048

IUPACphenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone
SMILESO=C(C1=CN(S(=O)(=O)C(F)(F)F)C=CC1)c1ccccc1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)21(19,20)17-8-4-7-11(9-17)12(18)10-5-2-1-3-6-10/h1-6,8-9H,7H2
InChIKeyUBFPNPMYHHUZCU-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.82
Rot. Bonds3

About phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone

phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone (PubChem CID 162419048) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone
PubChem CID162419048
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Namephenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone
SMILESO=C(C1=CN(S(=O)(=O)C(F)(F)F)C=CC1)c1ccccc1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)21(19,20)17-8-4-7-11(9-17)12(18)10-5-2-1-3-6-10/h1-6,8-9H,7H2
InChIKeyUBFPNPMYHHUZCU-UHFFFAOYSA-N
XLogP2.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone?
The IUPAC name of phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone (CID 162419048) is phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone.
What is the SMILES notation for phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone?
The canonical SMILES for phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone is O=C(C1=CN(S(=O)(=O)C(F)(F)F)C=CC1)c1ccccc1.
What is the InChIKey of phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone?
The InChIKey is UBFPNPMYHHUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)21(19,20)17-8-4-7-11(9-17)12(18)10-5-2-1-3-6-10/h1-6,8-9H,7H2.
What are the key properties of phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone?
phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone has a molecular weight of 317.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-3-yl]methanone is sourced from PubChem (CID 162419048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).