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

C11H9F3O3S — CID 15484796

IUPAC(E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3S/c1-18(16,17)9-5-2-8(3-6-9)4-7-10(15)11(12,13)14/h2-7H,1H3/b7-4+
InChIKeyDKLYUPYGWKBDGD-QPJJXVBHSA-N
MW278.25 g/mol
LogP2.23
Rot. Bonds3

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

(E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one (PubChem CID 15484796) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one
PubChem CID15484796
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name(E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3S/c1-18(16,17)9-5-2-8(3-6-9)4-7-10(15)11(12,13)14/h2-7H,1H3/b7-4+
InChIKeyDKLYUPYGWKBDGD-QPJJXVBHSA-N
XLogP2.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.23
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-(4-methylsulfonylphenyl)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one (CID 15484796) is (E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one is CS(=O)(=O)c1ccc(/C=C/C(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one?
The InChIKey is DKLYUPYGWKBDGD-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H9F3O3S/c1-18(16,17)9-5-2-8(3-6-9)4-7-10(15)11(12,13)14/h2-7H,1H3/b7-4+.
What are the key properties of (E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one?
(E)-1,1,1-trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one has a molecular weight of 278.25 g/mol, XLogP of 2.23, 3 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-methylsulfonylphenyl)but-3-en-2-one is sourced from PubChem (CID 15484796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).