phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone

C14H9F3O3S — CID 135009700

IUPACphenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O3S/c15-14(16,17)21(19,20)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyPTHNQQQUWQQXGD-UHFFFAOYSA-N
MW314.28 g/mol
LogP3.21
Rot. Bonds3

About phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone

phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone (PubChem CID 135009700) has the molecular formula C14H9F3O3S and a molecular weight of 314.28 g/mol. Its IUPAC name is phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone
PubChem CID135009700
Molecular FormulaC14H9F3O3S
Molecular Weight314.28 g/mol
Exact Mass314.02
IUPAC Namephenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O3S/c15-14(16,17)21(19,20)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyPTHNQQQUWQQXGD-UHFFFAOYSA-N
XLogP3.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone (CID 135009700) is phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone is O=C(c1ccccc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The InChIKey is PTHNQQQUWQQXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O3S/c15-14(16,17)21(19,20)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H.
What are the key properties of phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone has a molecular weight of 314.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(trifluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 135009700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).