1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate

C9H10F3O6S- — CID 58422421

IUPAC1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate
SMILESO=C1CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])C1
InChIInChI=1S/C9H11F3O6S/c10-7(9(11,12)19(15,16)17)4-18-8(14)5-1-2-6(13)3-5/h5,7H,1-4H2,(H,15,16,17)/p-1
InChIKeyUMQROQPPDASOSC-UHFFFAOYSA-M
MW303.23 g/mol
LogP0.37
Rot. Bonds5

About 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate

1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate (PubChem CID 58422421) has the molecular formula C9H10F3O6S- and a molecular weight of 303.23 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate
PubChem CID58422421
Molecular FormulaC9H10F3O6S-
Molecular Weight303.23 g/mol
Exact Mass303.02
IUPAC Name1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate
SMILESO=C1CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])C1
InChIInChI=1S/C9H11F3O6S/c10-7(9(11,12)19(15,16)17)4-18-8(14)5-1-2-6(13)3-5/h5,7H,1-4H2,(H,15,16,17)/p-1
InChIKeyUMQROQPPDASOSC-UHFFFAOYSA-M
XLogP0.37
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate (CID 58422421) is 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate is O=C1CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])C1.
What is the InChIKey of 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate?
The InChIKey is UMQROQPPDASOSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11F3O6S/c10-7(9(11,12)19(15,16)17)4-18-8(14)5-1-2-6(13)3-5/h5,7H,1-4H2,(H,15,16,17)/p-1.
What are the key properties of 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate?
1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate has a molecular weight of 303.23 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 58422421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).