1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C21H23F3O3S — CID 58144926

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O3S/c1-20(2,3)28(26,27)14-16-4-9-17(10-5-16)19(25)13-8-15-6-11-18(12-7-15)21(22,23)24/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyGMGDNLFEIXBDEI-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.23
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 58144926) has the molecular formula C21H23F3O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID58144926
Molecular FormulaC21H23F3O3S
Molecular Weight412.47 g/mol
Exact Mass412.13
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O3S/c1-20(2,3)28(26,27)14-16-4-9-17(10-5-16)19(25)13-8-15-6-11-18(12-7-15)21(22,23)24/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyGMGDNLFEIXBDEI-UHFFFAOYSA-N
XLogP5.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(Methylsulfonyl)acetophenone
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1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-(4-Fluorophenyl)-2-(phenylsulfonyl)ethanone
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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-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 58144926) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)CCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is GMGDNLFEIXBDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3S/c1-20(2,3)28(26,27)14-16-4-9-17(10-5-16)19(25)13-8-15-6-11-18(12-7-15)21(22,23)24/h4-7,9-12H,8,13-14H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-[4-(tert-butylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 412.47 g/mol, XLogP of 5.23, 6 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]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 58144926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).