(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate

C12H10F2O4S — CID 2805589

IUPAC(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate
SMILESCC1=C(OS(=O)(=O)c2ccc(F)cc2F)C(=O)CC1
InChIInChI=1S/C12H10F2O4S/c1-7-2-4-10(15)12(7)18-19(16,17)11-5-3-8(13)6-9(11)14/h3,5-6H,2,4H2,1H3
InChIKeyVOGZORRKJFQQII-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.31
Rot. Bonds3

About (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate

(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate (PubChem CID 2805589) has the molecular formula C12H10F2O4S and a molecular weight of 288.27 g/mol. Its IUPAC name is (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate
PubChem CID2805589
Molecular FormulaC12H10F2O4S
Molecular Weight288.27 g/mol
Exact Mass288.03
IUPAC Name(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate
SMILESCC1=C(OS(=O)(=O)c2ccc(F)cc2F)C(=O)CC1
InChIInChI=1S/C12H10F2O4S/c1-7-2-4-10(15)12(7)18-19(16,17)11-5-3-8(13)6-9(11)14/h3,5-6H,2,4H2,1H3
InChIKeyVOGZORRKJFQQII-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate?
The IUPAC name of (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate (CID 2805589) is (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate.
What is the SMILES notation for (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate?
The canonical SMILES for (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate is CC1=C(OS(=O)(=O)c2ccc(F)cc2F)C(=O)CC1.
What is the InChIKey of (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate?
The InChIKey is VOGZORRKJFQQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O4S/c1-7-2-4-10(15)12(7)18-19(16,17)11-5-3-8(13)6-9(11)14/h3,5-6H,2,4H2,1H3.
What are the key properties of (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate?
(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate has a molecular weight of 288.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 2805589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).