4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione

C12H9FO4S — CID 167600017

IUPAC4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(CS(=O)(=O)c2ccccc2)=C1F
InChIInChI=1S/C12H9FO4S/c13-12-9(10(14)6-11(12)15)7-18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMDCLWNVITLVKRX-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.23
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione

4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione (PubChem CID 167600017) has the molecular formula C12H9FO4S and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione
PubChem CID167600017
Molecular FormulaC12H9FO4S
Molecular Weight268.26 g/mol
Exact Mass268.02
IUPAC Name4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(CS(=O)(=O)c2ccccc2)=C1F
InChIInChI=1S/C12H9FO4S/c13-12-9(10(14)6-11(12)15)7-18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMDCLWNVITLVKRX-UHFFFAOYSA-N
XLogP1.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Phenylsulfonyl)butan-2-one
CID 11031155
2-(Phenylsulfonyl)cyclohexanone
CID 357759
5-Benzenesulfonylpentan-2-one
CID 345621
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
(Z)-2-(benzenesulfonyl)-3-fluoronon-2-en-4-one
CID 10661805
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
1-(Benzenesulfonyl)hex-5-en-2-one
CID 12808972
3-(Phenylsulfonyl)-cyclohexan-1-one
CID 12842290
2-[(Phenylthio)methyl]-2-cyclopenten-1-one
CID 549165
1-[(2-Fluorophenyl)sulfonyl]propan-2-one
CID 53337182
1-[6-(Benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
CID 134852679

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione (CID 167600017) is 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione is O=C1CC(=O)C(CS(=O)(=O)c2ccccc2)=C1F.
What is the InChIKey of 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione?
The InChIKey is MDCLWNVITLVKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4S/c13-12-9(10(14)6-11(12)15)7-18(16,17)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione?
4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione has a molecular weight of 268.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-5-fluorocyclopent-4-ene-1,3-dione is sourced from PubChem (CID 167600017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).