1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C20H21F3O3S — CID 58145636

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3O3S/c1-19(2,3)27(25,26)13-14-7-9-16(10-8-14)18(24)12-15-5-4-6-17(11-15)20(21,22)23/h4-11H,12-13H2,1-3H3
InChIKeySXGAJTFEHAHTDY-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.84
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58145636) has the molecular formula C20H21F3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58145636
Molecular FormulaC20H21F3O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3O3S/c1-19(2,3)27(25,26)13-14-7-9-16(10-8-14)18(24)12-15-5-4-6-17(11-15)20(21,22)23/h4-11H,12-13H2,1-3H3
InChIKeySXGAJTFEHAHTDY-UHFFFAOYSA-N
XLogP4.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58143830
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
1-(4-amino-3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116581836
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
1-[4-(aminomethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116548236
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116597104
3-(dimethylamino)-3-methyl-1-[3-(trifluoromethyl)phenyl]pentan-2-one
CID 79052661

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58145636) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is SXGAJTFEHAHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S/c1-19(2,3)27(25,26)13-14-7-9-16(10-8-14)18(24)12-15-5-4-6-17(11-15)20(21,22)23/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 398.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58145636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).