3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one

C12H11F3O4S — CID 7075415

IUPAC3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(CS(=O)(=O)c1ccccc1)=C(O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c1-8(16)10(11(17)12(13,14)15)7-20(18,19)9-5-3-2-4-6-9/h2-6,17H,7H2,1H3
InChIKeyMIYAFSUULPUUTL-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.42
Rot. Bonds4

About 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one

3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 7075415) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
PubChem CID7075415
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(CS(=O)(=O)c1ccccc1)=C(O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c1-8(16)10(11(17)12(13,14)15)7-20(18,19)9-5-3-2-4-6-9/h2-6,17H,7H2,1H3
InChIKeyMIYAFSUULPUUTL-UHFFFAOYSA-N
XLogP2.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.42
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

1-(Phenylsulfonyl)butan-2-one
CID 11031155
3-(Benzenesulfonyl)-1,1,1-trifluoropropan-2-one
CID 10848389
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
1-[(2-Fluorophenyl)sulfonyl]propan-2-one
CID 53337182
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone
CID 10934465
(E)-1-(benzenesulfonyl)pent-3-en-2-one
CID 10977108
2-Cyclopenten-1-one, 2-methyl-3-[(phenylsulfonyl)methyl]-
CID 11807077
4-(Benzenesulfonyl)butan-2-one
CID 700423
1-(Benzenesulfonyl)-3-methylbutan-2-one
CID 13979945
1-(Benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol
CID 11448070
1-(Benzenesulfonyl)-7,7,7-trifluoroheptan-2-one
CID 19836018

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one (CID 7075415) is 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one is CC(=O)C(CS(=O)(=O)c1ccccc1)=C(O)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The InChIKey is MIYAFSUULPUUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-8(16)10(11(17)12(13,14)15)7-20(18,19)9-5-3-2-4-6-9/h2-6,17H,7H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 308.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 7075415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).