5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one

C6H7F3O4S — CID 123297351

IUPAC5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one
SMILESCC(=O)C(=C(O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C6H7F3O4S/c1-3(10)4(14(2,12)13)5(11)6(7,8)9/h11H,1-2H3
InChIKeyBELFQIPOPHZDML-UHFFFAOYSA-N
MW232.18 g/mol
LogP0.95
Rot. Bonds2

About 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one

5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one (PubChem CID 123297351) has the molecular formula C6H7F3O4S and a molecular weight of 232.18 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one
PubChem CID123297351
Molecular FormulaC6H7F3O4S
Molecular Weight232.18 g/mol
Exact Mass232.00
IUPAC Name5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one
SMILESCC(=O)C(=C(O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C6H7F3O4S/c1-3(10)4(14(2,12)13)5(11)6(7,8)9/h11H,1-2H3
InChIKeyBELFQIPOPHZDML-UHFFFAOYSA-N
XLogP0.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 7147675
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
CID 134899533
acetic acid;chloro(trifluoro)methane
CID 88651424
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
trifluoro(methylsulfonyl)methane
CID 11215049
tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium
CID 170943058
4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
CID 130727216
2-fluoro-2-fluorosulfonylpropanoic acid
CID 139448801
(Z)-5,5,5-trifluoro-4-hydroxy-3-phenylpent-3-en-2-one
CID 10962887

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one?
The IUPAC name of 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one (CID 123297351) is 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one.
What is the SMILES notation for 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one?
The canonical SMILES for 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one is CC(=O)C(=C(O)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one?
The InChIKey is BELFQIPOPHZDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4S/c1-3(10)4(14(2,12)13)5(11)6(7,8)9/h11H,1-2H3.
What are the key properties of 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one?
5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one has a molecular weight of 232.18 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one is sourced from PubChem (CID 123297351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).