(E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one

C18H15F3O3S — CID 59052236

IUPAC(E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one
SMILESCc1ccc(/C=C(\C(=O)C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15F3O3S/c1-12-3-7-14(8-4-12)11-16(17(22)18(19,20)21)25(23,24)15-9-5-13(2)6-10-15/h3-11H,1-2H3/b16-11+
InChIKeyNCJILORHDUPIPV-LFIBNONCSA-N
MW368.38 g/mol
LogP4.25
Rot. Bonds4

About (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one (PubChem CID 59052236) has the molecular formula C18H15F3O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one
PubChem CID59052236
Molecular FormulaC18H15F3O3S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name(E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one
SMILESCc1ccc(/C=C(\C(=O)C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15F3O3S/c1-12-3-7-14(8-4-12)11-16(17(22)18(19,20)21)25(23,24)15-9-5-13(2)6-10-15/h3-11H,1-2H3/b16-11+
InChIKeyNCJILORHDUPIPV-LFIBNONCSA-N
XLogP4.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 164055293
1,3-Diarylprop-2-yn-1-one, 13f
CID 11508598
(s)-2-(p-Tolylsulfinyl)-1,4-benzoquinone
CID 10944718
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzene
CID 2743789
1-[4-[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168290657
p-Tolyl[4-(trifluoromethyl)phenyl] sulfone
CID 25017943
1,3-Bis-(toluene-4-sulfonyl)-propan-2-one
CID 4098479
(E)-3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 8446789
(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one
CID 12842176
1-[4-[(E)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]sulfonylprop-1-enyl]phenyl]ethanone
CID 168276926
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 171352463
1-(4-Methylphenyl)sulfonyl-3-(trifluoromethyl)benzene
CID 12009396

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one (CID 59052236) is (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one is Cc1ccc(/C=C(\C(=O)C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
The InChIKey is NCJILORHDUPIPV-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15F3O3S/c1-12-3-7-14(8-4-12)11-16(17(22)18(19,20)21)25(23,24)15-9-5-13(2)6-10-15/h3-11H,1-2H3/b16-11+.
What are the key properties of (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one has a molecular weight of 368.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one is sourced from PubChem (CID 59052236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).