2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C19H18F4O4S — CID 58144302

IUPAC2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F4O4S/c1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h3-8,10,12H,9,11H2,1-2H3
InChIKeyYPEYXCHQZSDIKP-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58144302) has the molecular formula C19H18F4O4S and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58144302
Molecular FormulaC19H18F4O4S
Molecular Weight418.41 g/mol
Exact Mass418.09
IUPAC Name2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F4O4S/c1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h3-8,10,12H,9,11H2,1-2H3
InChIKeyYPEYXCHQZSDIKP-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58144302) is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is YPEYXCHQZSDIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O4S/c1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 418.41 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58144302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).