2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone

C21H15F3O3S2 — CID 163366185

IUPAC2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(Sc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H15F3O3S2/c22-21(23,24)16-13-11-15(12-14-16)19(25)20(28-17-7-3-1-4-8-17)29(26,27)18-9-5-2-6-10-18/h1-14,20H
InChIKeyZAGJRIZXDROKGN-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.48
Rot. Bonds6

About 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone

2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 163366185) has the molecular formula C21H15F3O3S2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID163366185
Molecular FormulaC21H15F3O3S2
Molecular Weight436.48 g/mol
Exact Mass436.04
IUPAC Name2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(Sc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H15F3O3S2/c22-21(23,24)16-13-11-15(12-14-16)19(25)20(28-17-7-3-1-4-8-17)29(26,27)18-9-5-2-6-10-18/h1-14,20H
InChIKeyZAGJRIZXDROKGN-UHFFFAOYSA-N
XLogP5.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone (CID 163366185) is 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(c1ccc(C(F)(F)F)cc1)C(Sc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZAGJRIZXDROKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O3S2/c22-21(23,24)16-13-11-15(12-14-16)19(25)20(28-17-7-3-1-4-8-17)29(26,27)18-9-5-2-6-10-18/h1-14,20H.
What are the key properties of 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 436.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 163366185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).