3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid

C5H9FO7S2 — CID 151422065

IUPAC3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid
SMILESCC(F)S(=O)(=O)OC(=O)CCS(=O)(=O)O
InChIInChI=1S/C5H9FO7S2/c1-4(6)15(11,12)13-5(7)2-3-14(8,9)10/h4H,2-3H2,1H3,(H,8,9,10)
InChIKeyPATATWLRGSGEDY-UHFFFAOYSA-N
MW264.25 g/mol
LogP-0.55
Rot. Bonds5

About 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid

3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid (PubChem CID 151422065) has the molecular formula C5H9FO7S2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid
PubChem CID151422065
Molecular FormulaC5H9FO7S2
Molecular Weight264.25 g/mol
Exact Mass263.98
IUPAC Name3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid
SMILESCC(F)S(=O)(=O)OC(=O)CCS(=O)(=O)O
InChIInChI=1S/C5H9FO7S2/c1-4(6)15(11,12)13-5(7)2-3-14(8,9)10/h4H,2-3H2,1H3,(H,8,9,10)
InChIKeyPATATWLRGSGEDY-UHFFFAOYSA-N
XLogP-0.55
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid (CID 151422065) is 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid is CC(F)S(=O)(=O)OC(=O)CCS(=O)(=O)O.
What is the InChIKey of 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid?
The InChIKey is PATATWLRGSGEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO7S2/c1-4(6)15(11,12)13-5(7)2-3-14(8,9)10/h4H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid?
3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid has a molecular weight of 264.25 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 151422065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).