1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone

C21H15F3O3S — CID 175018322

IUPAC1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H15F3O3S/c22-21(23,24)18-10-6-15(7-11-18)16-8-12-19(13-9-16)28(26,27)14-20(25)17-4-2-1-3-5-17/h1-13H,14H2
InChIKeyJSOUVPVBHGHPJB-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.03
Rot. Bonds5

About 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone

1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone (PubChem CID 175018322) has the molecular formula C21H15F3O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone.

Molecular Properties

Compound Name1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
PubChem CID175018322
Molecular FormulaC21H15F3O3S
Molecular Weight404.41 g/mol
Exact Mass404.07
IUPAC Name1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H15F3O3S/c22-21(23,24)18-10-6-15(7-11-18)16-8-12-19(13-9-16)28(26,27)14-20(25)17-4-2-1-3-5-17/h1-13H,14H2
InChIKeyJSOUVPVBHGHPJB-UHFFFAOYSA-N
XLogP5.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 106584717
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943
CID 175394574
CID 175394574
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone?
The IUPAC name of 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone (CID 175018322) is 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone.
What is the SMILES notation for 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone?
The canonical SMILES for 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone is O=C(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone?
The InChIKey is JSOUVPVBHGHPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O3S/c22-21(23,24)18-10-6-15(7-11-18)16-8-12-19(13-9-16)28(26,27)14-20(25)17-4-2-1-3-5-17/h1-13H,14H2.
What are the key properties of 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone?
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone has a molecular weight of 404.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone is sourced from PubChem (CID 175018322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).