1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene

C17H15F3O2S — CID 135086925

IUPAC1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene
SMILESC/C(=C\S(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-13(15-7-9-16(10-8-15)17(18,19)20)11-23(21,22)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b13-11+
InChIKeyGKQKVFLFKIKSCX-ACCUITESSA-N
MW340.37 g/mol
LogP4.68
Rot. Bonds4

About 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene

1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene (PubChem CID 135086925) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene
PubChem CID135086925
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene
SMILESC/C(=C\S(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-13(15-7-9-16(10-8-15)17(18,19)20)11-23(21,22)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b13-11+
InChIKeyGKQKVFLFKIKSCX-ACCUITESSA-N
XLogP4.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-(Methylsulphonyl)toluene
CID 76562
Dibenzyl sulfone
CID 69282
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
5-(4-Methanesulfonyl-phenyl)-6-(4-trifluoromethyl-phenyl)-spiro[2.4]hept-5-ene
CID 10620528
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10664448
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10738786
1-[4''-(Trifluoromethyl)-4-biphenylyl]methanesulfonamide
CID 23626137
(E)-2-(4-phenylphenyl)ethenesulfonyl fluoride
CID 154715737
[4-(Trifluoromethyl)phenyl]methanesulfonyl chloride
CID 594332
1-[(E)-1-ethyl-2-(4-methylphenyl)vinyl]-4-(methylsulfonyl)benzene
CID 44394299
3-Fluoro-4''-(methylsulfonyl)-4-(trifluoromethyl)biphenyl
CID 44590512

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene (CID 135086925) is 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene is C/C(=C\S(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene?
The InChIKey is GKQKVFLFKIKSCX-ACCUITESSA-N. The full InChI is InChI=1S/C17H15F3O2S/c1-13(15-7-9-16(10-8-15)17(18,19)20)11-23(21,22)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b13-11+.
What are the key properties of 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene?
1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene has a molecular weight of 340.37 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 135086925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).