1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one

C15H11F3O4S2 — CID 68655693

IUPAC1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(O)=CC(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C15H11F3O4S2/c1-24(21,22)10-4-2-3-9(7-10)12-5-6-13(23-12)11(19)8-14(20)15(16,17)18/h2-8,19H,1H3
InChIKeyRTNVFIQVDQFOQE-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.85
Rot. Bonds4

About 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one

1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one (PubChem CID 68655693) has the molecular formula C15H11F3O4S2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
PubChem CID68655693
Molecular FormulaC15H11F3O4S2
Molecular Weight376.38 g/mol
Exact Mass376.01
IUPAC Name1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(O)=CC(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C15H11F3O4S2/c1-24(21,22)10-4-2-3-9(7-10)12-5-6-13(23-12)11(19)8-14(20)15(16,17)18/h2-8,19H,1H3
InChIKeyRTNVFIQVDQFOQE-UHFFFAOYSA-N
XLogP3.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one (CID 68655693) is 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one is CS(=O)(=O)c1cccc(-c2ccc(C(O)=CC(=O)C(F)(F)F)s2)c1.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one?
The InChIKey is RTNVFIQVDQFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O4S2/c1-24(21,22)10-4-2-3-9(7-10)12-5-6-13(23-12)11(19)8-14(20)15(16,17)18/h2-8,19H,1H3.
What are the key properties of 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one?
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one has a molecular weight of 376.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one is sourced from PubChem (CID 68655693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).