1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone

C19H19F3O3S — CID 58145578

IUPAC1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O3S/c1-13(2)26(24,25)12-15-3-7-16(8-4-15)18(23)11-14-5-9-17(10-6-14)19(20,21)22/h3-10,13H,11-12H2,1-2H3
InChIKeyQYBKQWSDWCILRR-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.45
Rot. Bonds6

About 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58145578) has the molecular formula C19H19F3O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID58145578
Molecular FormulaC19H19F3O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O3S/c1-13(2)26(24,25)12-15-3-7-16(8-4-15)18(23)11-14-5-9-17(10-6-14)19(20,21)22/h3-10,13H,11-12H2,1-2H3
InChIKeyQYBKQWSDWCILRR-UHFFFAOYSA-N
XLogP4.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039
2-(Methylsulfonyl)acetophenone
CID 19457
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-(4-Fluorophenyl)-2-(phenylsulfonyl)ethanone
CID 1483401
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
1,3-Diarylprop-2-yn-1-one, 13c
CID 11544399
11|A-Hsd1-IN-11
CID 11232699
1-[4-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 164055293
(4-Fluorophenyl)(4-methanesulfonylphenyl)methanone
CID 10107581
Mls002920051
CID 279561

Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 58145578) is 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QYBKQWSDWCILRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3S/c1-13(2)26(24,25)12-15-3-7-16(8-4-15)18(23)11-14-5-9-17(10-6-14)19(20,21)22/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 384.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58145578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).