1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene

C16H12BrF3O2S — CID 22065294

IUPAC1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene
SMILESO=S(=O)(/C=C/c1ccccc1C(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrF3O2S/c17-14-7-5-12(6-8-14)11-23(21,22)10-9-13-3-1-2-4-15(13)16(18,19)20/h1-10H,11H2/b10-9+
InChIKeyOAZLFBHUYZBHKX-MDZDMXLPSA-N
MW405.24 g/mol
LogP5.05
Rot. Bonds4

About 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene

1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene (PubChem CID 22065294) has the molecular formula C16H12BrF3O2S and a molecular weight of 405.24 g/mol. Its IUPAC name is 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene
PubChem CID22065294
Molecular FormulaC16H12BrF3O2S
Molecular Weight405.24 g/mol
Exact Mass403.97
IUPAC Name1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene
SMILESO=S(=O)(/C=C/c1ccccc1C(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrF3O2S/c17-14-7-5-12(6-8-14)11-23(21,22)10-9-13-3-1-2-4-15(13)16(18,19)20/h1-10H,11H2/b10-9+
InChIKeyOAZLFBHUYZBHKX-MDZDMXLPSA-N
XLogP5.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.24
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene (CID 22065294) is 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene is O=S(=O)(/C=C/c1ccccc1C(F)(F)F)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene?
The InChIKey is OAZLFBHUYZBHKX-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H12BrF3O2S/c17-14-7-5-12(6-8-14)11-23(21,22)10-9-13-3-1-2-4-15(13)16(18,19)20/h1-10H,11H2/b10-9+.
What are the key properties of 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene?
1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene has a molecular weight of 405.24 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 22065294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).