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

C5H5F3O3S — CID 11424213

IUPAC(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one
SMILESCS(=O)(=O)/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O3S/c1-12(10,11)3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyVJLWGUJRQXTSLS-NSCUHMNNSA-N
MW202.15 g/mol
LogP0.68
Rot. Bonds2

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

(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one (PubChem CID 11424213) has the molecular formula C5H5F3O3S and a molecular weight of 202.15 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one
PubChem CID11424213
Molecular FormulaC5H5F3O3S
Molecular Weight202.15 g/mol
Exact Mass201.99
IUPAC Name(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one
SMILESCS(=O)(=O)/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O3S/c1-12(10,11)3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyVJLWGUJRQXTSLS-NSCUHMNNSA-N
XLogP0.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.15
LogP ≤ 50.68
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one (CID 11424213) is (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one is CS(=O)(=O)/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one?
The InChIKey is VJLWGUJRQXTSLS-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5F3O3S/c1-12(10,11)3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2+.
What are the key properties of (E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one has a molecular weight of 202.15 g/mol, XLogP of 0.68, 2 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-methylsulfonylbut-3-en-2-one is sourced from PubChem (CID 11424213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).