2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone

C16H13F3O3S — CID 5045656

IUPAC2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O3S/c17-16(18,19)14-8-4-7-13(9-14)15(20)11-23(21,22)10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyXCVUMDLQKSCGNP-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.50
Rot. Bonds5

About 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone

2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 5045656) has the molecular formula C16H13F3O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID5045656
Molecular FormulaC16H13F3O3S
Molecular Weight342.34 g/mol
Exact Mass342.05
IUPAC Name2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O3S/c17-16(18,19)14-8-4-7-13(9-14)15(20)11-23(21,22)10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyXCVUMDLQKSCGNP-UHFFFAOYSA-N
XLogP3.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone (CID 5045656) is 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(CS(=O)(=O)Cc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XCVUMDLQKSCGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3S/c17-16(18,19)14-8-4-7-13(9-14)15(20)11-23(21,22)10-12-5-2-1-3-6-12/h1-9H,10-11H2.
What are the key properties of 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone?
2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 342.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 5045656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).