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

C16H12BrF3O2S — CID 22065308

IUPAC1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene
SMILESO=S(=O)(/C=C/c1ccc(Br)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12BrF3O2S/c17-15-7-3-12(4-8-15)9-10-23(21,22)11-13-1-5-14(6-2-13)16(18,19)20/h1-10H,11H2/b10-9+
InChIKeyJKMQEJCJNSYEJR-MDZDMXLPSA-N
MW405.24 g/mol
LogP5.05
Rot. Bonds4

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

1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene (PubChem CID 22065308) has the molecular formula C16H12BrF3O2S and a molecular weight of 405.24 g/mol. Its IUPAC name is 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene
PubChem CID22065308
Molecular FormulaC16H12BrF3O2S
Molecular Weight405.24 g/mol
Exact Mass403.97
IUPAC Name1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene
SMILESO=S(=O)(/C=C/c1ccc(Br)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12BrF3O2S/c17-15-7-3-12(4-8-15)9-10-23(21,22)11-13-1-5-14(6-2-13)16(18,19)20/h1-10H,11H2/b10-9+
InChIKeyJKMQEJCJNSYEJR-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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Related Compounds

1-bromo-4-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylmethyl]benzene
CID 91375961
1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene
CID 22065294
1,4-bis[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]benzene
CID 5388092
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methylbenzene
CID 14087488
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
1-[(E)-2-benzylsulfonylethenyl]-4-methylbenzene
CID 13164860
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one
CID 173174217
1-[(4-bromophenyl)sulfinylmethyl]-4-(trifluoromethyl)benzene
CID 175784498
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
3-[2-[(4-fluorophenyl)methylsulfonyl]ethenyl]furan
CID 173247017

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene (CID 22065308) is 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene is O=S(=O)(/C=C/c1ccc(Br)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene?
The InChIKey is JKMQEJCJNSYEJR-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H12BrF3O2S/c17-15-7-3-12(4-8-15)9-10-23(21,22)11-13-1-5-14(6-2-13)16(18,19)20/h1-10H,11H2/b10-9+.
What are the key properties of 1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene?
1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(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)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 22065308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).